smiles
string | exp_mean [nM]
float64 | y
float64 | cliff_mol
int64 | activity_value
float64 | protein_sequence
null | chembl_id
string | task
string | __index_level_0__
int64 |
|---|---|---|---|---|---|---|---|---|
O=C(Nc1cc2ccc(OC3CCCCC3)cc2cn1)C1CC1
| 27
| -1.431364
| 1
| 7.568636
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 503
|
O=C(Nc1cc2ccc(Sc3ccccc3)cc2cn1)C1CC1
| 13
| -1.113943
| 1
| 7.886057
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 504
|
Cn1nccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 505
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(O)CC3)ncc2c1
| 42
| -1.623249
| 1
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 507
|
O=C(Nc1cc2ccc(-c3ccc[nH]3)cc2cn1)C1CC1
| 0.7
| 0.154902
| 1
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 508
|
N#Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.2
| 0.69897
| 1
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 509
|
Cc1c(O)cccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.03
| 1.522879
| 1
| 10.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 510
|
Cc1ccc(F)cc1-c1ccc2cc(NC(C)C(F)(F)F)ncc2c1
| 42
| -1.623249
| 1
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 511
|
Cc1ccc(F)cc1-c1ccc2cc(NCC3CC3)ncc2c1
| 42
| -1.623249
| 1
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 512
|
CC(C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.8
| 0.09691
| 1
| 9.09691
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 513
|
O=C(Nc1cc2ccc(OC(F)F)cc2cn1)C1CC1
| 4
| -0.60206
| 0
| 8.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 514
|
Cc1cc(F)c(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.03
| 1.522879
| 1
| 10.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 516
|
Cc1ccc(CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.03
| 1.522879
| 1
| 10.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 517
|
O=C(Nc1cc2ccc(-c3ccc(F)c(O)c3)cc2cn1)C1CC1
| 0.09
| 1.045757
| 1
| 10.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 518
|
Cc1ccc(C(N)=O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.9
| 0.045757
| 1
| 9.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 519
|
Cc1ccc(F)cc1-c1ccc2c(Cl)c(NC(=O)C3CC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 521
|
Cc1c[nH]nc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.1
| 1
| 1
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 522
|
Cc1ccc(F)cc1-c1ccc2c(Br)c(NC(=O)C3CC3)ncc2c1
| 0.9
| 0.045757
| 0
| 9.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 523
|
O=C(Nc1cc2ccc(Oc3ccccc3)cc2cn1)C1CC1
| 3
| -0.477121
| 1
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 524
|
O=C(Nc1cc2ccc(Oc3ccccc3Cl)cc2cn1)C1CC1
| 5
| -0.69897
| 1
| 8.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 525
|
O=C(Nc1cc2ccc(Oc3cccc(Cl)c3)cc2cn1)C1CC1
| 8
| -0.90309
| 1
| 8.09691
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 527
|
O=C(Nc1cc2ccc(Oc3ccc(F)cc3)cc2cn1)C1CC1
| 20
| -1.30103
| 1
| 7.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 528
|
COCCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
| 0.2
| 0.69897
| 0
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 530
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCNCC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 531
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)C3)ncc2c1
| 3
| -0.477121
| 1
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 532
|
CCN1CCC(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)CC1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 533
|
Cc1ccncc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 534
|
Cc1ccc(F)cc1-c1ccc2c(F)c(NC(=O)C3CC3)ncc2c1
| 0.7
| 0.154902
| 1
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 535
|
CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1Cl
| 37
| -1.568202
| 0
| 7.431798
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 536
|
CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1F
| 4
| -0.60206
| 0
| 8.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 537
|
Cc1ccc(F)cc1-c1ccc2cc(Nc3cc(CO)ccn3)ncc2c1
| 0.6
| 0.221849
| 0
| 9.221849
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 539
|
O=C(Nc1cc2ccc(-c3cnccn3)cc2cn1)C1CC1
| 18
| -1.255273
| 1
| 7.744727
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 540
|
Cc1cnc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
| 42
| -1.623249
| 1
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 541
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC(C)C)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 543
|
Cc1ccc(F)cc1-c1ccc2cc(Nc3cccc(=O)[nH]3)ncc2c1
| 21
| -1.322219
| 0
| 7.677781
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 545
|
Cc1ncc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cc1F
| 4
| -0.60206
| 1
| 8.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 546
|
Cc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 550
|
Cc1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)ccn1
| 42
| -1.623249
| 1
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 551
|
Cn1ccc(Oc2ccc3cc(NC(=O)C4CC4)ncc3c2)n1
| 7
| -0.845098
| 0
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 552
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3CCOCC3)ncc2c1
| 0.6
| 0.221849
| 1
| 9.221849
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 553
|
O=C(Nc1cc2ccc(-c3cccc4[nH]ncc34)cc2cn1)C1CC1
| 0.04
| 1.39794
| 1
| 10.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 554
|
O=C(Nc1cc2ccc(-c3ccc4cn[nH]c4c3)cc2cn1)C1CC1
| 11
| -1.041393
| 1
| 7.958607
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 555
|
O=C(Nc1cc2ccc(-c3ccnnc3)cc2cn1)C1CC1
| 34
| -1.531479
| 1
| 7.468521
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 556
|
Cc1nccnc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 557
|
CC(C)Nc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.7
| 0.154902
| 1
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 558
|
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.3
| 0.522879
| 1
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 559
|
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.7
| 0.154902
| 0
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 560
|
CC(C)COc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 12
| -1.079181
| 1
| 7.920819
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 561
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)OC(C)C)ncc2c1
| 5
| -0.69897
| 1
| 8.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 562
|
Nc1cncc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
| 4
| -0.60206
| 1
| 8.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 563
|
Nc1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)ccn1
| 7
| -0.845098
| 1
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 564
|
CC(C)=Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 3
| -0.477121
| 0
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 565
|
Cc1cc(Cl)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.1
| 1
| 1
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 566
|
O=C(Nc1cc2ccc(-c3cnccc3Cl)cc2cn1)C1CC1
| 0.07
| 1.154902
| 1
| 10.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 567
|
CC(C)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 568
|
Cn1ncc2c(-c3ccc4cc(NC(=O)C5CC5)ncc4c3)cccc21
| 9
| -0.954243
| 0
| 8.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 569
|
O=C1Cc2c(cccc2-c2ccc3cc(NC(=O)C4CC4)ncc3c2)N1
| 0.6
| 0.221849
| 0
| 9.221849
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 570
|
Cc1c(F)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.02
| 1.69897
| 1
| 10.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 571
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3c3ccccc3)ncc2c1
| 7
| -0.845098
| 0
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 572
|
Cc1cc(CO)cc(Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)n1
| 5
| -0.69897
| 0
| 8.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 573
|
Cc1cc(N)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.9
| 0.045757
| 1
| 9.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 575
|
Cc1ccncc1-c1ccc2cc(Nc3cc(CO)ccn3)ncc2c1
| 0.1
| 1
| 1
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 576
|
COc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 30
| -1.477121
| 0
| 7.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 578
|
CC(C)(CO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 11
| -1.041393
| 0
| 7.958607
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 579
|
Cc1ccc(C(C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 580
|
O=C(Nc1cc2ccc(-c3cccc(CO)c3)cc2cn1)C1CC1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 581
|
O=C(Nc1cc2ccc(-c3cc(CO)ccc3Cl)cc2cn1)C1CC1
| 0.2
| 0.69897
| 1
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 582
|
O=C(Nc1cc2ccc(-c3cc(CO)ccc3F)cc2cn1)C1CC1
| 0.8
| 0.09691
| 1
| 9.09691
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 583
|
CCOc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 7
| -0.845098
| 0
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 584
|
O=C(Nc1cc2ccc(OCCO)cc2cn1)C1CC1
| 6
| -0.778151
| 0
| 8.221849
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 585
|
Cc1ccc(NC(=O)c2cnn(C)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 0
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 586
|
O=C(Nc1cc2ccc(-c3cccnc3CO)cc2cn1)C1CC1
| 0.1
| 1
| 1
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 587
|
Cc1cc(C(=O)Nc2ccc(C)c(-c3ccc4cc(NC(=O)C5CC5)ncc4c3)c2)ccn1
| 0.8
| 0.09691
| 0
| 9.09691
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 588
|
Cc1ccc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.2
| 0.69897
| 1
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 589
|
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 2
| -0.30103
| 0
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 590
|
Cc1ccc(NC(=O)c2ccc(CN(C)C)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.1
| 1
| 0
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 592
|
Cc1c(O)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.04
| 1.39794
| 1
| 10.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 594
|
Cc1cc(CO)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.02
| 1.69897
| 1
| 10.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 595
|
O=C(Nc1cc2ccc(N3CCC(O)C3)cc2cn1)C1CC1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 597
|
Cc1c(CO)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.2
| 0.69897
| 1
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 599
|
CC(C)(C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 13
| -1.113943
| 1
| 7.886057
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 600
|
Cc1ccc(NC(=O)c2ccc(C(C)N(C)C)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.3
| 0.522879
| 0
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 601
|
Cc1ccncc1-c1ccc2cc(Nc3cccc(CO)n3)ncc2c1
| 0.2
| 0.69897
| 1
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 602
|
O=C(Nc1cc2ccc(OC3CCC3)cc2cn1)C1CC1
| 7
| -0.845098
| 0
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 603
|
O=C(Nc1cc2ccc(-c3cnccc3CO)cc2cn1)C1CC1
| 0.4
| 0.39794
| 1
| 9.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 604
|
Cc1ccccc1-c1ccc2cnc(NC(=O)C3CC3)cc2c1
| 4
| -0.60206
| 1
| 8.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 607
|
CN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1
| 0.5
| 0.30103
| 1
| 9.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 608
|
CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1
| 0.4
| 0.39794
| 1
| 9.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 609
|
Cc1ccc(NC(=O)C2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.3
| 0.522879
| 1
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 610
|
Cc1ccc(NC(=O)C2CCOC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.7
| 0.154902
| 1
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 611
|
Cc1cc(C(C)(C)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.1
| 1
| 1
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 612
|
CNC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
| 10
| -1
| 0
| 8
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 613
|
Cc1ccc(NC(=O)N2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.4
| 0.39794
| 1
| 9.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 614
|
Cc1ccc(NC(=O)N2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.09
| 1.045757
| 1
| 10.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 616
|
Cc1ccc(NC(=O)N2CCOC(CO)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.5
| 0.30103
| 1
| 9.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 617
|
CC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 618
|
CC(C)[S+](O)c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 0
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 619
|
CC(C)S(=O)(=O)c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 0
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 620
|
COc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 623
|
Cc1ccc(NC(=O)c2ccc(C3CCCN3C)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.3
| 0.522879
| 0
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 624
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.