A | B | C | D | E | F | G | H | I | J | K | L | M | |
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1 | Timestamp | Name | Compound Code | Number of active assays for the compound | Total number of assays for the compound | Suitability as a drug lead | Any comments you would like to make? | Name | Compound Count | Name | Total Score | ||
2 | 6/17/2013 22:19:12 | Participant 1 | TCMDC-132312 | 1 | 3 | 2 | XC50 value is not reported. | Participant 12 | 300 | Participant 12 | 746 | ||
3 | 6/17/2013 22:41:49 | Participant 1 | TCMDC-125875 | 2 | 6 | 2 | Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: N XC_50 = 0.64 | Participant 11 | 196 | Participant 11 | 505 | ||
4 | 6/17/2013 22:49:16 | Participant 1 | TCMDC-125292 | 2 | 6 | 2 | Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: N SMILES code: CC(C)Oc1ccc(cc1)C=CC(=O)Nc2c3ccccc3on2 XC50 = 0.29 | Participant 10 | 138 | Participant 10 | 374 | ||
5 | 6/17/2013 22:57:28 | Participant 1 | TCMDC-140397 | 2 | 6 | 3 | Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y XC50 = 0.71 | Participant 6 | 107 | Participant 6 | 282 | ||
6 | 6/17/2013 23:09:35 | Participant 1 | TCMDC-123605 | 94 | 507 | 4 | Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: CCCC(=O)NC(c1ccc(cc1)C)c2ccc3cccnc3c2O Active 18% EC50 = 0.348 | Participant 1 | 100 | Participant 1 | 252 | ||
7 | 6/17/2013 23:16:29 | Participant 1 | TCMDC-125375 | 2 | 6 | 3 | Compound code: TCMDC-125375 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: COc1cccc(c1)CNc2ncc(c(n2)c3nccs3)c4ccsc4 Active 30% XC50 = 0.42 | Participant 8 | 39 | Participant 8 | 108 | ||
8 | 6/18/2013 7:29:58 | Participant 2 | TCMDC-136946 | 2 | 6 | 3 | no information available for potency | Participant 2 | 31 | Participant 2 | 84 | ||
9 | 6/18/2013 16:43:04 | Participant 1 | TCMDC-131239 | 10 | 556 | 4 | TCMDC-131239 (Quinidine) Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O Active 1.8% (10/556) Potency = 0.0208uM XC50 = 0.12 uM | Participant 3 | 11 | Participant 3 | 25 | ||
10 | 6/18/2013 16:47:41 | Participant 1 | TCMDC-140461 | 1 | 6 | 3 | Compound code: TCMDC-140461 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1cc(cc(c1)C(F)(F)F)CNC(=O)c2ccc(cc2)c3[nH]c4cc(c(cc4n3)F)F Active 16% XC50 = 0.78 | Participant 7 | 2 | Participant 7 | 4 | ||
11 | 6/18/2013 16:51:55 | Participant 1 | TCMDC-141966 | 1 | 6 | 3 | Compound code: TCMDC-141966 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: COc1cc(cc(c1OC)OC)C(=O)NCc2c(cn(n2)CCN3CCC(CC3)N4CCCC4)c5ccc(c(c5)Cl)Cl Active 16.66% XC50 = 0.77 uM Score 3 | Participant 5 | 1 | Participant 5 | 3 | ||
12 | 6/18/2013 16:56:06 | Participant 1 | TCMDC-135563 | 2 | 6 | 2 | Compound code: TCMDC-135563 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: Cn1c2ccccc2c3c1CCN(C3)CCC4(CN(CCO4)C(=O)Cc5ccccc5)c6ccc(c(c6)Cl)Cl Active 33 % XC50 = 0.36 uM Score = 2 | Participant 4 | 1 | Participant 4 | 2 | ||
13 | 6/18/2013 17:00:26 | Participant 1 | TCMDC-125270 | 2 | 6 | 3 | Compound code: TCMDC-125270 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: c1cc2c(cc1Cl)N(CCO2)c3ccc(s3)C(=O)NC4CC4 Active 33% XC50 = 0.8 Score 3 | Participant 9 | 1 | Participant 9 | 2 | ||
14 | 6/18/2013 17:04:28 | Participant 1 | TCMDC-137452 | 2 | 6 | 2 | Compound code: TCMDC-137452 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1cc(nc(c1)C(=N)NCCCCC2CCCCC2)C(=N)NCCCCC3CCCCC3.Cl Active 33% XC50 = 0.39 Score 2 | ||||||
15 | 6/18/2013 17:11:59 | Participant 1 | TCMDC-123476 | 11 | 37 | 3 | Compound code: TCMDC-123476 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br.Cl Active 29.7% XC50 = 0.77 uM IC50 = 0.04 uM Score 3 | ||||||
16 | 6/18/2013 17:21:53 | Participant 1 | TCMDC-123456 | 7 | 448 | 2 | Compound code: TCMDC-123456 (BRL 15572) Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1ccc(cc1)C(c2ccccc2)C(CN3CCN(CC3)c4cccc(c4)Cl)O.Cl Active 1.5% Potency = 0.005 uM(inconclusive), 1.58 uM (active) XC50 = 1.15 uM Score 2 | ||||||
17 | 6/18/2013 17:25:52 | Participant 1 | TCMDC-132197 | 2 | 6 | 1 | Compound code: TCMDC-132197 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: Cc1cccc2c1[nH]c(n2)c3ccc(cc3)c4cccc(c4)NC(=O)c5cccc(c5)C(=O)N Active 33% XC50 = 1.13 uM Score 1 | ||||||
18 | 6/18/2013 17:29:32 | Participant 1 | TCMDC-138521 | 1 | 6 | 3 | Compound code: TCMDC-138521 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)Nc3ccc(cc3)N4CCN(CC4)Cc5c[nH]c6c5ccc(c6)F Active 16% XC50 = 0.99 uM Score 3 | ||||||
19 | 6/18/2013 17:32:48 | Participant 1 | TCMDC-133224 | 2 | 6 | 2 | Compound code: TCMDC-133224 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1cc(cc(c1)NC(=O)Nc2ccc(c(c2F)F)F)c3ccc(cc3)c4[nH]c5ccc(cc5n4)C(F)(F)F Active 33% XC 50 = 0.26 Score 2 | ||||||
20 | 6/18/2013 17:36:51 | Participant 1 | TCMDC-139108 | 1 | 6 | 3 | Compound code: TCMDC-139108 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: Cc1cc(ccc1Br)NC(=O)Nc2ccc(c(c2)OCCN(C)C)I.Cl Active 16% XC50 = 0.62 Score 3 | ||||||
21 | 6/18/2013 17:42:04 | Participant 1 | TCMDC-135788 | 0 | 0 | 1 | Compound code: TCMDC-135788 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: N SMILES code: Cc1c(c(=O)c(c([nH]1)C)Cl)c2ccc(cc2)C=Cc3ccc(c(c3)OC)OC No biological result reported. Score 1 | ||||||
22 | 6/18/2013 17:46:51 | Participant 1 | TCMDC-132442 | 1 | 6 | 4 | Compound code: TCMDC-132442 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: CCN(CCCN1CCCCC1)c2cc(nc(n2)Nc3ccc(cc3Cl)C)C.C(=O)(C(F)(F)F)O Active 16% (1/6) XC50 = 0.34 uM Score 4 | ||||||
23 | 6/18/2013 17:52:42 | Participant 1 | TCMDC-135759 | 3 | 7 | 1 | Compound code: TCMDC-135759 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: N SMILES code: c1cc(c(cc1/C=C/C(=O)NCCCCCN2CCCN(CC2)C(=O)Nc3ccc(c(c3)Cl)Cl)Cl)Cl Active 42% (3/7) IC50 = 0.47 uM XC50 = 0.86 uM Score 1 | ||||||
24 | 6/18/2013 17:56:58 | Participant 1 | TCMDC-125655 | 1 | 6 | 4 | Compound code: TCMDC-125655 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: c1cc(cc(c1)N2CCN(CC2)C(=O)C(Cl)(Cl)Cl)C(F)(F)F Active 16% (1/6) XC50 = 0.89 uM Score 4 | ||||||
25 | 6/18/2013 18:01:40 | Participant 1 | TCMDC-141840 | 1 | 6 | 2 | Compound code: TCMDC-141840 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)CN4CCCN(CC4)Cc5ccsc5.C(=O)(C(F)(F)F)O Active 16% XC50 = 1.34 uM Score 2 | ||||||
26 | 6/18/2013 18:07:33 | Participant 1 | TCMDC-123987 | 3 | 93 | 4 | Compound code: TCMDC-123987 (Hydroxychloroquine) Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: CCN(CCCC(C)Nc1ccnc2c1ccc(c2)Cl)CCO.OS(=O)(=O)O Active 3.2 % (3/93) Potency = 0.0066 uM (inactive) XC50 = 0.76 uM Score 4 | ||||||
27 | 6/18/2013 18:14:30 | Participant 1 | TCMDC-123945 | 1 | 13 | 3 | Compound code: TCMDC-123945 ( 2-Benzothiazolecarboximidamide) Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: c1ccc2c(c1)nc(s2)C(=N)N Active 7.6% (1/13) No XC50 or potency value reported. Score 3 | ||||||
28 | 6/18/2013 18:18:05 | Participant 1 | TCMDC-141729 | 1 | 6 | 2 | TCMDC-141729 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1ccc(cc1)CNC(=O)c2c(cn(n2)CCCN3CCC4(CC3)C(=O)NCN4c5ccccc5)c6ccc(c(c6)Cl)Cl Active 16% (1/6) XC50 = 1.05uM Score 2 | ||||||
29 | 6/18/2013 18:21:25 | Participant 1 | TCMDC-132782 | 2 | 6 | 3 | Compound code: TCMDC-132782 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: Cc1cnc(nc1Oc2ccc(cc2)n3ccnc3)N4CCN(CC4)CC5CCN(CC5)C.C(=O)(C(F)(F)F)O Active 33% (2/6) XC50 = 0.72 uM Score 3 | ||||||
30 | 6/18/2013 18:24:51 | Participant 1 | TCMDC-140954 | 2 | 6 | 2 | Compound code: TCMDC-140954 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: CC(C)(CNC(=O)C1CCN(CC1)Cc2ccoc2)c3[nH]c(c(n3)c4ccc(c(c4)O)Cl)c5ccncc5.Cl Active 33% (2/6) XC50 = 0.87 uM Score 2 | ||||||
31 | 6/18/2013 18:28:23 | Participant 1 | TCMDC-131467 | 4 | 12 | 1 | Compound code: TCMDC-131467 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: CC(Cc1ccc(cc1)OCC#C)NCC(c2cccc(c2)C(F)(F)F)O Active 33% (4/12) XC50 = 1.03 uM Score 1 | ||||||
32 | 6/18/2013 18:33:07 | Participant 1 | TCMDC-124562 | 5 | 11 | 3 | Compound code: TCMDC-124562 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: COc1ccc(cc1)Nc2nc3ccccc3c(n2)NCc4ccco4.Cl Active 45% (5/11) Lowest EC50 = 0.2526 uM (active) XC50 = 0.74 uM Score 3 | ||||||
33 | 6/18/2013 20:05:37 | Participant 3 | TCMDC-125363 | 1 | 3 | 3 | |||||||
34 | 6/18/2013 20:08:25 | Participant 3 | TCMDC-138752 | 2 | 6 | 2 | |||||||
35 | 6/18/2013 20:10:12 | Participant 3 | TCMDC-138554 | 2 | 6 | 2 | |||||||
36 | 6/18/2013 20:12:25 | Participant 3 | TCMDC-125873 | 29 | 148 | 3 | |||||||
37 | 6/18/2013 20:13:31 | Participant 2 | TCMDC-141197 | 2 | 6 | 3 | |||||||
38 | 6/18/2013 20:13:54 | Participant 3 | TCMDC-137844 | 3 | 6 | 1 | |||||||
39 | 6/18/2013 20:15:21 | Participant 3 | TCMDC-138199 | 3 | 6 | 3 | |||||||
40 | 6/18/2013 20:17:27 | Participant 3 | TCMDC-137332 | 3 | 6 | 3 | |||||||
41 | 6/18/2013 20:19:41 | Participant 3 | TCMDC-140173 | 2 | 6 | 1 | |||||||
42 | 6/18/2013 20:23:11 | Participant 4 | TCMDC-140945 | 2 | 6 | 2 | |||||||
43 | 6/18/2013 20:29:57 | Participant 3 | TCMDC-137612 | 3 | 6 | 2 | |||||||
44 | 6/18/2013 20:32:41 | Participant 3 | TCMDC-141015 | 2 | 6 | 2 | |||||||
45 | 6/18/2013 20:34:15 | Participant 3 | TCMDC-124553 | 2 | 6 | 3 | |||||||
46 | 6/18/2013 22:43:13 | Participant 2 | TCMDC-136946 | 2 | 6 | 3 | no information available for potency | ||||||
47 | 6/18/2013 22:47:19 | Participant 2 | TCMDC-125535 | 1 | 6 | 4 | |||||||
48 | 6/18/2013 22:49:29 | Participant 2 | TCMDC-141666 | 1 | 6 | 4 | |||||||
49 | 6/18/2013 22:50:49 | Participant 2 | TCMDC-132865 | 2 | 6 | 3 | |||||||
50 | 6/18/2013 22:52:54 | Participant 2 | TCMDC-131613 | 1 | 6 | 3 | |||||||
51 | 6/18/2013 22:54:58 | Participant 2 | TCMDC-134690 | 3 | 6 | 1 | |||||||
52 | 6/18/2013 22:58:47 | Participant 2 | TCMDC-125842 | 10 | 814 | 4 | |||||||
53 | 6/18/2013 23:00:05 | Participant 2 | TCMDC-123886 | 6 | 14 | 4 | |||||||
54 | 6/18/2013 23:02:14 | Participant 2 | TCMDC-131240 | 2 | 6 | 4 | |||||||
55 | 6/18/2013 23:03:21 | Participant 2 | TCMDC-135290 | 2 | 6 | 2 | |||||||
56 | 6/18/2013 23:04:55 | Participant 2 | TCMDC-138139 | 2 | 6 | 3 | |||||||
57 | 6/18/2013 23:06:00 | Participant 2 | TCMDC-124642 | 2 | 6 | 3 | |||||||
58 | 6/18/2013 23:07:18 | Participant 2 | TCMDC-136012 | 1 | 6 | 3 | |||||||
59 | 6/18/2013 23:09:03 | Participant 2 | TCMDC-135624 | 2 | 6 | 3 | |||||||
60 | 6/18/2013 23:10:29 | Participant 2 | TCMDC-124292 | 1 | 11 | 3 | |||||||
61 | 6/18/2013 23:23:50 | Participant 2 | TCMDC-123476 | 11 | 37 | 3 | |||||||
62 | 6/18/2013 23:25:47 | Participant 2 | TCMDC-133805 | 2 | 2 | 3 | |||||||
63 | 6/18/2013 23:26:59 | Participant 2 | TCMDC-139902 | 1 | 6 | 2 | |||||||
64 | 6/18/2013 23:28:41 | Participant 2 | TCMDC-137856 | 5 | 11 | 3 | |||||||
65 | 6/18/2013 23:29:44 | Participant 2 | TCMDC-134544 | 2 | 6 | 2 | |||||||
66 | 6/18/2013 23:33:23 | Participant 2 | TCMDC-136990 | 0 | 0 | 2 | could not find info on assays? | ||||||
67 | 6/19/2013 0:35:38 | Participant 2 | TCMDC-124877 | 1 | 6 | 3 | |||||||
68 | 6/19/2013 0:37:06 | Participant 2 | TCMDC-124285 | 3 | 7 | 2 | |||||||
69 | 6/19/2013 0:38:29 | Participant 2 | TCMDC-132105 | 3 | 6 | 2 | |||||||
70 | 6/19/2013 0:39:34 | Participant 2 | TCMDC-133949 | 3 | 6 | 3 | |||||||
71 | 6/19/2013 0:40:47 | Participant 2 | TCMDC-140004 | 2 | 6 | 0 | |||||||
72 | 6/19/2013 0:43:13 | Participant 2 | TCMDC-132255 | 1 | 6 | 2 | no potency value | ||||||
73 | 6/19/2013 0:44:19 | Participant 2 | TCMDC-134887 | 2 | 6 | 1 | |||||||
74 | 6/19/2013 0:45:18 | Participant 2 | TCMDC-123740 | 2 | 6 | 3 | |||||||
75 | 6/19/2013 8:12:19 | Participant 5 | TCMDC-142002 | 2 | 6 | 3 | |||||||
76 | 6/19/2013 12:50:57 | Participant 1 | TCMDC-123885 | 6 | 13 | 3 | Compound code: TCMDC-123885 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: c1ccnc(c1)c2csc(n2)Nc3ccc(cn3)Cl Active 46% XC50 = 0.77 Score 3 | ||||||
77 | 6/19/2013 12:55:56 | Participant 1 | TCMDC-133159 | 1 | 6 | 3 | Compound code: TCMDC-133159 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: Cc1cccc2c1[nH]c(n2)c3cccc(c3)c4cccc(c4)NC(=O)NCc5ccccc5 Active 16% (1/6) XC50 = 0.52 uM Score 3 | ||||||
78 | 6/19/2013 13:04:02 | Participant 1 | TCMDC-139920 | 3 | 12 | 1 | Compound code: TCMDC-139920 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: N SMILES code: c1ccc2c(c1)c(c[nH]2)C3CCN(CC3)CC4CCC(CC4)NC(=O)C=Cc5cccc(c5Cl)Cl Active 25% (3/12) XC50 = 0.68 uM and 1.14uM Score 1 Smiles search generates a compound as TCMDC-139910. However, they are the same compound. | ||||||
79 | 6/19/2013 14:13:06 | Participant 1 | TCMDC-125546 | 456 | 1610 | 3 | Compound code: TCMDC-125546 (ellipticine) Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: Cc1c2ccncc2c(c3c1[nH]c4c3cccc4)C Active 28% (456/1610) IC50 = 0.00056 uM XC50 = 0.8 uM Score 3 | ||||||
80 | 6/19/2013 14:18:13 | Participant 1 | TCMDC-132784 | 2 | 6 | 1 | Compound code: TCMDC-132784 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: CCCC(=O)Nc1ccc(cc1)OCCCCN(CC(C)(C)C)c2ccc(c(c2)C(F)(F)F)C#N Active 33% (2/6) XC50 = 1.35uM Score 1 | ||||||
81 | 6/19/2013 14:22:50 | Participant 1 | TCMDC-133359 | 2 | 6 | 2 | Compound code: TCMDC-133359 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: CCCC(=O)Nc1ccc(cc1)OCCCCN(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)C#N)C(F)(F)F Active 33% (2/6) XC50 = 0.97 uM Score 2 | ||||||
82 | 6/19/2013 14:30:16 | Participant 1 | TCMDC-123987 | 3 | 93 | 4 | Compound code: TCMDC-123987 (Hydroxychloroquine) Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: CCN(CCCC(C)Nc1ccnc2c1ccc(c2)Cl)CCO.OS(=O)(=O)O Active 3.2% (3/93) XC50 = 0.76 uM Score 4 | ||||||
83 | 6/19/2013 14:34:44 | Participant 1 | TCMDC-125260 | 2 | 6 | 3 | Compound code: TCMDC-125260 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: c1ccc2c(c1)c(n[nH]c2=O)CC(=O)Nc3cccc(c3)C(=O)Nc4cccc(c4)C(F)(F)F Active 33% XC50 = 0.17 uM Score 3 | ||||||
84 | 6/19/2013 14:37:43 | Participant 1 | TCMDC-132728 | 2 | 6 | 2 | Compound code: TCMDC-132728 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: COc1ccc(cc1)CNCc2cccc(c2)c3cccc(c3)c4[nH]c5ccc(cc5n4)C(F)(F)F.C(=O)(C(F)(F)F)O Active 33% (2/6) XC50 = 0.2 uM Score 2 | ||||||
85 | 6/19/2013 14:42:21 | Participant 1 | TCMDC-131900 | 2 | 6 | 1 | Compound code: TCMDC-131900 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: COc1ccc(cc1S(=O)(=O)N)CCN2CC[C@@H](C2)CNc3c4ccccc4nc(n3)c5ccccc5.C(=O)(C(F)(F)F)O Active 33% (2/6) No XC50 value reported Score 1 | ||||||
86 | 6/19/2013 14:46:34 | Participant 1 | TCMDC-136592 | 2 | 6 | 3 | Compound code: TCMDC-136592 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: Cc1cccc(c1)Nc2nccc(n2)NCC(c3ccc(cc3)C(F)(F)F)O Active 33% (2/6) Xc50_3D7 = 0.56 uM Score 3 | ||||||
87 | 6/19/2013 14:50:23 | Participant 1 | TCMDC-138311 | 2 | 6 | 2 | Compound code: TCMDC-138311 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: COc1ccc(c(c1)C2CCN(CC2)CCCCNC(=O)c3ccc(cc3)NC(=O)c4ccc(cc4)Cl)OCc5ccccn5.Cl Active 33% (2/6) XC50_3D7 = 0.76 Score 2 | ||||||
88 | 6/19/2013 14:54:41 | Participant 1 | TCMDC-124292 | 1 | 11 | 3 | Compound code: TCMDC-124292 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: CCN(CC)CCCC(C)Nc1c2ccccc2nc3c1cccc3.Cl Active 9% (1/11) XC50_3D7 = 0.72 uM Score 3 | ||||||
89 | 6/19/2013 14:58:50 | Participant 1 | TCMDC-134244 | 1 | 6 | 4 | Compound code: TCMDC-134244 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: CC[C@H](C)CNC(=O)c1ccnc(c1)c2cccc(c2)CN3CCC(CC3)N4CCCC4.C(=O)(C(F)(F)F)O Active 16% (1/6) XC50_3D7 = 0.85 uM Score 4 | ||||||
90 | 6/19/2013 15:03:01 | Participant 1 | TCMDC-132318 | 2 | 6 | 1 | Compound code: TCMDC-132318 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1cc(cc(c1)C(=O)NCCN2CCCC2)c3ccc(s3)c4[nH]c5ccc(cc5n4)F Active 33% (2/6) XC50_3D7 = 1.53 uM Score 1 | ||||||
91 | 6/19/2013 15:06:36 | Participant 1 | TCMDC-139912 | 1 | 6 | 3 | Compound code: TCMDC-139912 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: N SMILES code: c1ccc(c(c1)C=CC(=O)N2CCC(CC2)CN3CCC(CC3)c4c[nH]c5c4cccc5)O Active 16% (1/6) XC50_3D7 = 0.96 uM Score 3 | ||||||
92 | 6/19/2013 15:12:05 | Participant 1 | TCMDC-141257 | 0 | 0 | 0 | Compound code: TCMDC-141257 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: N SMILES code: COc1cc(ccc1OCCN2CCCCC2)c3[nH]c(c(n3)c4ccc5c(c4)CCC5=NO)c6ccncc6.Cl does not generate any structure. score 0 | ||||||
93 | 6/19/2013 15:16:09 | Participant 1 | TCMDC-124706 | 1 | 6 | 4 | Compound code: TCMDC-124706 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: Cc1cc(nc(n1)Nc2ccc(cc2)NC(=O)c3ccccc3OC)N4CCOCC4 Active 16% (1/6) XC50_3D7 = 0.53 uM Score 4 | ||||||
94 | 6/19/2013 15:19:29 | Participant 1 | TCMDC-137431 | 2 | 6 | 2 | Compound code: TCMDC-137431 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: N SMILES code: CCCCCCCCc1c(nc(c(c1O)C#N)C)C Active 33% (2/6) XC50_3D7 = 0.4 uM Score 2 | ||||||
95 | 6/19/2013 15:22:41 | Participant 1 | TCMDC-140972 | 1 | 6 | 3 | Compound code: TCMDC-140972 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: COc1ccc2c(c1)c(ccn2)[C@H](CN3CCC(CC3)NCc4cc5ccccc5nn4)O.C(=O)(C(=O)O)O Active 16% (1/6) XC50_3D7 = 1.2 uM Score 3 | ||||||
96 | 6/19/2013 15:44:43 | Participant 1 | TCMDC-125838 | 310 | 1365 | 3 | Compound code: TCMDC-125838 (Cycloheximide) Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C Active 22% (310/1365) EC50 = 0.1135 (P. falciparum 3D7) XC50_3D7 = 0.53 Score 3 | ||||||
97 | 6/19/2013 15:48:43 | Participant 1 | TCMDC-139361 | 2 | 6 | 3 | Compound code: TCMDC-139361 Pass Rule of 3: N Pass Rule of 5: Y MedChem Friendly: Y SMILES code: Cc1cc(ccc1Br)NC(=O)Nc2ccc3c(c2)c(ccn3)N4CCN(CC4)C Active 33% (2/6) XC50_3D7 = 0.09 uM Score 3 | ||||||
98 | 6/19/2013 15:52:17 | Participant 1 | TCMDC-139066 | 2 | 6 | 2 | Compound code: TCMDC-139066 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: CNc1c2cc(ccc2nc3c1CCCC3)NC(=O)CCCCCCc4ccccc4.Cl Active 33% (2/6) XC50_3D7 = 0.92 uM Score 2 | ||||||
99 | 6/19/2013 15:55:51 | Participant 1 | TCMDC-135745 | 1 | 6 | 2 | Compound code: TCMDC-135745 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: N SMILES code: c1cc(cc(c1)F)NC(=O)N2CCCN(CC2)CCCCCNC(=O)/C=C/c3ccc(c(c3)Cl)Cl Active 16% (1/6) XC50_3D7 = 0.76 uM Score 2 | ||||||
100 | 6/19/2013 15:59:18 | Participant 1 | TCMDC-141450 | 1 | 6 | 2 | Compound code: TCMDC-141450 Pass Rule of 3: N Pass Rule of 5: N MedChem Friendly: Y SMILES code: c1ccc(cc1)OCC(=O)N(Cc2ccc(cc2)c3ccc(cc3)CNC4Cc5ccccc5C4)C6CCNCC6.C(=O)(C(F)(F)F)O Active 16% (1/6) XC50_3D7 = 1.02 uM Score 2 |