molecule_chembl_id string | canonical_smiles string | standard_value float64 | pIC50 float64 | MW float64 | LogP float64 | HBD int64 | HBA int64 | TPSA float64 | RotB int64 | Label int64 |
|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL5954522 | COc1cc2c(cc1C(=O)Nc1cccc(-c3nnc4n3C(C)(C)CC4)n1)CN(C(=O)C(C)(C)O)CC2 | 1.25 | 8.90309 | 504.591 | 2.9379 | 2 | 8 | 122.47 | 5 | 1 |
CHEMBL5945502 | CCOC(=O)N1CCc2cc(OC)c(C(=O)Nc3cccc(-c4nnc5n4CCC5)n3)cc2C1 | 5.6 | 8.251812 | 462.51 | 3.0618 | 1 | 8 | 111.47 | 5 | 1 |
CHEMBL5772652 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 446.49 | 4.07892 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5903369 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C3CC3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 444.474 | 3.83292 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5827689 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C3(C)CC3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 458.501 | 4.00702 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5804066 | CC(=O)OC[C@H](C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1 | 5.5 | 8.259637 | 504.526 | 3.62212 | 1 | 10 | 129.71 | 8 | 1 |
CHEMBL5802743 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@@H](C)CO)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 462.489 | 3.05132 | 2 | 9 | 123.64 | 7 | 1 |
CHEMBL6040656 | CC(=O)OC[C@@H](C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1 | 550 | 6.259637 | 504.526 | 3.62212 | 1 | 10 | 129.71 | 8 | 1 |
CHEMBL5825731 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)CO)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 462.489 | 3.05132 | 2 | 9 | 123.64 | 7 | 1 |
CHEMBL5995663 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C3CCCC3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 472.528 | 4.61312 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL6002542 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3CC(C)C)n2)cc1-n1cnc(C2CC2)c1 | 55 | 7.259637 | 460.517 | 4.15402 | 1 | 8 | 103.41 | 7 | 1 |
CHEMBL5995580 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C3CCC3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 458.501 | 4.22302 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5973729 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C3CC(F)(F)C3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 494.481 | 4.46822 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5959145 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3CC(F)F)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 468.443 | 3.76312 | 1 | 8 | 103.41 | 7 | 1 |
CHEMBL5957414 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3CC(C)(C)C)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 474.544 | 4.54412 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5783318 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CF)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 464.48 | 4.02852 | 1 | 8 | 103.41 | 7 | 1 |
CHEMBL5851667 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@@H](C)CF)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 464.48 | 4.02852 | 1 | 8 | 103.41 | 7 | 1 |
CHEMBL5926416 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C(F)(F)F)n2)cc1-n1cnc(C2CC2)c1 | 55 | 7.259637 | 500.46 | 4.62132 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5748729 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@@H]3CCOC3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 474.5 | 3.45942 | 1 | 9 | 112.64 | 6 | 1 |
CHEMBL5844895 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H]3CCOC3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 474.5 | 3.45942 | 1 | 9 | 112.64 | 6 | 1 |
CHEMBL5814645 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C(=O)O)n2)cc1-n1cnc(C2CC2)c1 | 550 | 6.259637 | 476.472 | 3.14362 | 2 | 9 | 140.71 | 7 | 1 |
CHEMBL5834841 | CC(=O)NC[C@@H](C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1 | 55 | 7.259637 | 503.542 | 3.19512 | 2 | 9 | 132.51 | 8 | 1 |
CHEMBL5934268 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H]3C[C@@H](O)C3)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 474.5 | 3.19382 | 2 | 9 | 123.64 | 6 | 1 |
CHEMBL6005817 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CCO)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 476.516 | 3.44142 | 2 | 9 | 123.64 | 8 | 1 |
CHEMBL5839539 | CC(=O)OCC[C@@H](C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1 | 5.5 | 8.259637 | 518.553 | 4.01222 | 1 | 10 | 129.71 | 9 | 1 |
CHEMBL6015111 | CCCC(=O)OC[C@@H](C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1 | 55 | 7.259637 | 532.58 | 4.40232 | 1 | 10 | 129.71 | 10 | 1 |
CHEMBL5772302 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)COC(=O)c3ccccc3)n2)cc1-n1cnc(C2CC2)c1 | 1,000 | 6 | 566.597 | 4.91602 | 1 | 10 | 129.71 | 9 | 1 |
CHEMBL5945418 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(CO)CO)n2)cc1-n1cnc(C2CC2)c1 | 1 | 9 | 478.488 | 2.02372 | 3 | 10 | 143.87 | 8 | 1 |
CHEMBL5777221 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C(F)(F)F)c1 | 55 | 7.259637 | 474.422 | 4.22032 | 1 | 8 | 103.41 | 5 | 1 |
CHEMBL5909662 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-n1cnc(C(F)(F)F)c1 | 5.5 | 8.259637 | 490.421 | 3.19272 | 2 | 9 | 123.64 | 6 | 1 |
CHEMBL5846515 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C(C)(C)C)c1 | 5.5 | 8.259637 | 462.533 | 4.49902 | 1 | 8 | 103.41 | 5 | 1 |
CHEMBL5805615 | CC(=O)OC[C@@H](C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C(C)(C)C)c3)c(C)cc2F)n1 | 5.5 | 8.259637 | 520.569 | 4.04222 | 1 | 10 | 129.71 | 7 | 1 |
CHEMBL5844537 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cc2F)n1 | 5.5 | 8.259637 | 482.47 | 4.7081 | 1 | 8 | 103.41 | 7 | 1 |
CHEMBL6062879 | C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cc2F)n1 | 5.5 | 8.259637 | 498.469 | 3.6805 | 2 | 9 | 123.64 | 8 | 1 |
CHEMBL5928360 | C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1 | 5.5 | 8.259637 | 478.488 | 2.2352 | 3 | 10 | 143.87 | 8 | 1 |
CHEMBL5946825 | Cc1cc(F)c(C(=O)Nc2ccnc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 55 | 7.259637 | 447.478 | 3.47392 | 1 | 9 | 116.3 | 6 | 1 |
CHEMBL5931390 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)c2)cc1-n1cnc(C2CC2)c1 | 55 | 7.259637 | 445.502 | 4.68392 | 1 | 7 | 90.52 | 6 | 1 |
CHEMBL5954751 | Cc1cc(F)c(C(=O)Nc2ccnc(-c3nnn[nH]3)n2)cc1-n1cnc(C2CC2)c1 | 1,000 | 6 | 405.397 | 2.41962 | 2 | 8 | 127.16 | 5 | 1 |
CHEMBL5986352 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)(F)F)cc2F)n1 | 5.5 | 8.259637 | 500.46 | 4.7893 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5898390 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(F)cn2)cs1 | 5.5 | 8.259637 | 439.48 | 3.227 | 1 | 10 | 116.3 | 6 | 1 |
CHEMBL6007677 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(F)cn2)n1 | 5.5 | 8.259637 | 433.451 | 3.1655 | 1 | 9 | 116.3 | 6 | 1 |
CHEMBL5777130 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1 | 55 | 7.259637 | 498.595 | 4.0167 | 1 | 10 | 119.54 | 7 | 1 |
CHEMBL6003479 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)cs1 | 55 | 7.259637 | 504.624 | 4.0782 | 1 | 11 | 119.54 | 7 | 1 |
CHEMBL5751315 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCC3)cn2)cs1 | 5.5 | 8.259637 | 490.597 | 3.6881 | 1 | 11 | 119.54 | 7 | 1 |
CHEMBL5945152 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCC3)cn2)n1 | 5.5 | 8.259637 | 484.568 | 3.6266 | 1 | 10 | 119.54 | 7 | 1 |
CHEMBL5768799 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C)CC3)cn2)cs1 | 5.5 | 8.259637 | 519.639 | 2.8397 | 1 | 12 | 122.78 | 7 | 1 |
CHEMBL5899980 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCOCC3)cn2)cs1 | 5.5 | 8.259637 | 506.596 | 2.9245 | 1 | 12 | 128.77 | 7 | 1 |
CHEMBL5908420 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCOCC3)cn2)n1 | 5.5 | 8.259637 | 500.567 | 2.863 | 1 | 11 | 128.77 | 7 | 1 |
CHEMBL5866949 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C)CC3)cn2)n1 | 5.5 | 8.259637 | 513.61 | 2.7782 | 1 | 11 | 122.78 | 7 | 1 |
CHEMBL5880103 | Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 55 | 7.259637 | 429.488 | 3.33482 | 1 | 9 | 116.3 | 6 | 1 |
CHEMBL6049835 | Cc1cnc(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 445.487 | 2.30722 | 2 | 10 | 136.53 | 7 | 1 |
CHEMBL5782278 | Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C(F)(F)F)c1 | 5.5 | 8.259637 | 457.42 | 3.47622 | 1 | 9 | 116.3 | 5 | 1 |
CHEMBL5888137 | Cc1cnc(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-n1cnc(C(F)(F)F)c1 | 5.5 | 8.259637 | 473.419 | 2.44862 | 2 | 10 | 136.53 | 6 | 1 |
CHEMBL6015054 | Cc1cnc(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C(C)(C)C)c1 | 5.5 | 8.259637 | 445.531 | 3.75492 | 1 | 9 | 116.3 | 5 | 1 |
CHEMBL5797949 | Cc1cnc(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-n1cnc(C(C)(C)C)c1 | 5.5 | 8.259637 | 461.53 | 2.72732 | 2 | 10 | 136.53 | 6 | 1 |
CHEMBL5955292 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cn2)n1 | 5.5 | 8.259637 | 465.468 | 3.964 | 1 | 9 | 116.3 | 7 | 1 |
CHEMBL6001900 | CC(CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cn2)n1 | 5.5 | 8.259637 | 481.467 | 2.9364 | 2 | 10 | 136.53 | 8 | 1 |
CHEMBL5911029 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)F)cn2)cs1 | 5.5 | 8.259637 | 471.497 | 4.0255 | 1 | 10 | 116.3 | 7 | 1 |
CHEMBL5946728 | CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)(F)F)cn2)n1 | 5.5 | 8.259637 | 483.458 | 4.0452 | 1 | 9 | 116.3 | 6 | 1 |
CHEMBL5756196 | CC(CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)(F)F)cn2)n1 | 5.5 | 8.259637 | 499.457 | 3.0176 | 2 | 10 | 136.53 | 7 | 1 |
CHEMBL5982209 | CC(C)n1nnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C(F)(F)F)cn2)cs1 | 5.5 | 8.259637 | 489.487 | 4.1067 | 1 | 10 | 116.3 | 6 | 1 |
CHEMBL5834380 | COc1cc(C)c(-n2cnc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1 | 5.5 | 8.259637 | 458.526 | 3.94842 | 1 | 9 | 112.64 | 7 | 1 |
CHEMBL5996048 | COc1cc(C)c(-n2cnc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)CO)n1 | 5.5 | 8.259637 | 474.525 | 2.92082 | 2 | 10 | 132.87 | 8 | 1 |
CHEMBL5831110 | Cc1cc(F)c(C(=O)Nc2cccc(-n3nnnc3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 446.49 | 3.94362 | 1 | 8 | 103.41 | 6 | 1 |
CHEMBL5777221 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-n1cnc(C(F)(F)F)c1 | 550 | 6.259637 | 474.422 | 4.22032 | 1 | 8 | 103.41 | 5 | 1 |
CHEMBL6043682 | Cc1cnc(C(=O)Nc2cccc(-n3nnnc3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 5.5 | 8.259637 | 429.488 | 3.19952 | 1 | 9 | 116.3 | 6 | 1 |
CHEMBL5971237 | Cc1cnc(C(=O)Nc2cccc(-n3nnnc3C(C)C)n2)cc1-n1cnc(C(F)(F)F)c1 | 55 | 7.259637 | 457.42 | 3.34092 | 1 | 9 | 116.3 | 5 | 1 |
CHEMBL5931015 | Cc1cnc(C(=O)Nc2cccc(-n3nnnc3C(C)C)n2)cc1-n1cnc(C(C)(C)C)c1 | 5.5 | 8.259637 | 445.531 | 3.61962 | 1 | 9 | 116.3 | 5 | 1 |
CHEMBL5948166 | Cc1cc(F)c(C(=O)Nc2cccc(-n3nnnc3C(C)C)n2)cc1-n1cnc(C(C)(C)C)c1 | 5.5 | 8.259637 | 462.533 | 4.36372 | 1 | 8 | 103.41 | 5 | 1 |
CHEMBL5945186 | Cc1cc(F)c(C(=O)Nc2cccc(-n3cnnc3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 1,000 | 6 | 445.502 | 4.54862 | 1 | 7 | 90.52 | 6 | 1 |
CHEMBL5920294 | Cc1cc(F)c(C(=O)Nc2cccc(-n3cnnc3)n2)cc1-n1cnc(C2CC2)c1 | 1,000 | 6 | 403.421 | 3.42522 | 1 | 7 | 90.52 | 5 | 1 |
CHEMBL5840554 | Cc1cc(F)c(C(=O)Nc2cccc(-n3ccnc3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 1,000 | 6 | 444.514 | 5.15362 | 1 | 6 | 77.63 | 6 | 1 |
CHEMBL6026397 | Cc1cc(F)c(C(=O)Nc2cccc(-c3cnnn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 | 55 | 7.259637 | 445.502 | 4.68392 | 1 | 7 | 90.52 | 6 | 1 |
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