lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3N2C1=O
InChIKey: YMEXHIACKAXZLZ-QNOWPQSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1082.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MCIUMEGRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity against human Melanocortin-3 receptor
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1096.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: JETREHBNPJNSMA-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: 50% Inhibitory potency against angiotensin I converting enzyme from mouse striatum.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.39, ALogP 0.89, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: XJRYTXUCURQKKH-ONGXEEELSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: 50% Inhibitory potency against angiotensin I converting enzyme from mouse striatum.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP -0.14, HBA 4, HBD 4, PSA 115.73, QED 0.53
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: LHCIROHUTQLZCZ-UAHBXPJSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=2)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1035.26
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-WHJDYOKUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=5)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1161.16
Compound (SMILES): C[C@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)c([125I])c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: HAEDWNRNLYOMDG-LPZFYQIUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1161.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: YFIRAPWYJSMMON-IWHXLGKZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1337.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-KYFADEEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1419.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: GBONBLHJMVUBSJ-SAQZUZQPSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Activity of peptidic agonists on h-CRF2-alpha receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 4757.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)[C@@H](N)Cc2ccccc2)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: IEXZCRCUTXWIOG-YQYNHZONSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1278.57
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: ONULSBMAGJYJNA-YLGVKUCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 627.74, ALogP 1.56, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2cccc3ccccc23)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: MNFGRPPMYAFNSV-IBDPFQGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1342.66
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: ILERMKZJLBCCNH-UOLJLTGZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]DSLET (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 754.84, ALogP -1.91, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2ccccc2)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XXARYYWOYVMQSN-FCQXEEHASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1292.6
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GOOXAJDRVIJMCU-MVSSKFOASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1131.4
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: WNCIWSMKRPFIJY-BTAJCFKJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 605.69, ALogP -0.25, HBA 8, HBD 8, PSA 249.77, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: LVRVABPNVHYXRT-ZDDRDDBCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 2699.09
Compound (SMILES): CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)S)C(=O)O
InChIKey: RILFYUXURMDFOY-WMIMKTLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 647.82, ALogP 0.58, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: FWJIXHPEYRBPID-AMEOFWRWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [3H]-pCCK-8 from cholecystokinin-A receptor in guinea pig pancreatic membrane
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 649.79, ALogP 3.08, HBA 7, HBD 5, PSA 183.92, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CRVZYCUCVUYALT-FKEBYFGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 540.62, ALogP -1.02, HBA 7, HBD 7, PSA 219.73, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: LTFGRPFJZONBMT-ZJZGAYNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: PVPOXCUXLFLZRX-VJANTYMQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 504.59, ALogP -1.45, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GKEIXNSUCAQJGV-ZJZGAYNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: SWTCHVOMBVYISR-CMOCDZPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 524.62, ALogP -0.59, HBA 6, HBD 6, PSA 199.5, QED 0.18
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: SYWMUOXDOJUUMO-YTAGXALCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1077.21
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PDQLGPHPAALRAW-YTAGXALCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1077.21
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RAYNTFITBYGTEZ-CMOCDZPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N1
InChIKey: BDLXRHXTYUQFLN-JYJNAYRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.51, ALogP -2.48, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VYTCDVWNUIRJEU-MFVUMRCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1042.21
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RHGYTOYYWKFYJE-DCEHPZEXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 785, ALogP 3.48, HBA 7, HBD 2, PSA 148.67, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-BQMAELMESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: MGPMLSLXFSGRGR-GKGFYVCZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 782.99, ALogP 2.41, HBA 7, HBD 5, PSA 190.04, QED 0.22
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: JERDGULXMFCRDK-MCBGOINZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 698.87, ALogP 2.06, HBA 6, HBD 2, PSA 139.44, QED 0.5
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: LJNVNRGOILXPRJ-WCSHJNDUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: SDCUSWPPZCMQOD-LIRVCHIBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYMKJUIWSQVJBP-BBACVFHCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity was measured at neurokinin-2 receptor in the rat colon muscularis mucosae
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 752.92, ALogP 1.52, HBA 7, HBD 8, PSA 230.4, QED 0.06
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XRKPJIVKYTXZGH-CIHBEKIGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1232.4
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XRKPJIVKYTXZGH-VNBGXTEXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1232.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS2=CCc3ccccc32)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GLQUJDMFPFAZMJ-NOAAHOMQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1234.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C2Cc3ccccc3C2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C2Cc3ccccc3C2)NC1=O
InChIKey: FAMQXQOPQVDHKC-CLWHMPLQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1052.34
Compound (SMILES): CC(C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: XHRQRPAREJIIQE-HZXLWUIWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1263.63
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: MRMBHOZOMKXPQM-FYKKICHLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1248.01
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1
InChIKey: DJKCPKPJLASOTQ-WOOCHGRWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1266.63
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: PZXAKWRJMIYVNT-FYKKICHLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1231.56
Compound (SMILES): C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)C1CCCS1
InChIKey: PZXAKWRJMIYVNT-YHPGVGJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1231.56
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: DRRZOHRPEXLSPD-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2023.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: LPVMQSNXTREYEL-ACFTWUOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2052.44
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: WJNCVOLBAKWJCB-ZCCUMRHQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 2023.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: DAPVWBRHBTWYGS-GFIORFOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2052.44
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: VZVSUSHHLMPTMM-GFIORFOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2053.42
Compound (SMILES): NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
InChIKey: IUJHSRQXKMWHKL-ACFTWUOWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 2051.45
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JSIPFRDOHITRQJ-UHMPCPRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory concentration determined on an HIV infection model mediated by CXCR4
Measurement: IC50 = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2024.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PAYBLKYPEZHEQC-WOSAKMDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1474.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RLPFKKCEQVABBW-WGCJGFSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1435.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZGEZENMQCHYYOS-JRAGJKLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 1564.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MAGOLJWDWUGTHL-HPRGOQFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1603.9
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: HOHGNWXRMOTGET-IMJQSTHTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1508.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: RMRDWWFGHSBDRE-FHWLQOOXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP -0.39, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZXRMYKJEEMKDBR-IHPCNDPISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 476.58, ALogP -0.29, HBA 6, HBD 6, PSA 189, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIKey: OTTJZKCAGFGFNW-ULQDDVLXSA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.52, ALogP 0.49, HBA 5, HBD 4, PSA 130.39, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: FVYMUBVDOSCORG-HJWJTTGWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: CRVFSZJBXPGLOQ-HJWJTTGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 426.56, ALogP -0.19, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIKey: CRUTXKSXIUCGGL-DKIMLUQUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.55, ALogP 0.88, HBA 5, HBD 4, PSA 130.39, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIKey: AFXXHYCYAQRFSK-BZSNNMDCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.55, ALogP 0.88, HBA 5, HBD 4, PSA 130.39, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JTGHAZICFSZUOB-UFYCRDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 460.58, ALogP 0, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ZBVOKNNZQMOXNA-UFYCRDLUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein with benzoyl-L-arginine ethyl ester as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.58, ALogP 0, HBA 5, HBD 5, PSA 168.77, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: VTOGQBLCPOHMEG-JYJNAYRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Bos taurus
UniProt: P06868
Assay: Inhibition of plasmin with Val-L-Leu-L-lysine-p-nitroanilide as substrate
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 412.54, ALogP -0.58, HBA 5, HBD 5, PSA 168.77, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: WBCDJYUJONNYJF-IHPCNDPISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of thrombin with benzoyl-Phe-Val-arginine- p-nitroanilide as substrate
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 476.58, ALogP -0.29, HBA 6, HBD 6, PSA 189, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NTZRMRSXUCHMMO-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 583.69, ALogP 0.62, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C.Cl
InChIKey: KQPQDFGRJDIUNS-FPINAVSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl
InChIKey: KQPQDFGRJDIUNS-WCUCWRMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki > 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(Cc3ccccc3OC)CC2)c1.Cl.Cl.O
InChIKey: GNKVPVNTTHKDOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.49, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): COc1cccc(-c2csc(CCN3CCN(c4ccccc4OC)CC3)n2)c1.Cl
InChIKey: BBXFSMRJSWMPQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.56, ALogP 4.19, HBA 6, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): COc1cccc(-c2csc(CN3CCN(c4ccccc4OC)CC3)n2)c1.Cl.Cl.Cl.O
InChIKey: XWFKCVKPDWYFKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.53, ALogP 4.15, HBA 6, HBD 0, PSA 37.83, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(Cc3ccc(Cl)cc3)CC2)c1.Cl.Cl.O
InChIKey: BOCDEVXEPQZDGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.91, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)CCN1CCN(c3ccccc3OC)CC1)CC2.Cl.Cl
InChIKey: XHIAWXRTGOFODI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2 by [3H]spiroperidol displacement.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.56, ALogP 2.89, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTWJVJLUILVCBM-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 781.92, ALogP -0.01, HBA 8, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C.O=C(O)C(=O)O
InChIKey: VUHZFUYDYMXDHM-ZONMGXSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O
InChIKey: VUHZFUYDYMXDHM-IOYWDZNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki = 103.42 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: DDTJSOSCYDYAQU-IZPQXISASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1638.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCC[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: VPNQIIMDVOMZBR-OEXSPJJJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.84
Compound (SMILES): C[C@@H]1C[C@]2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
InChIKey: WVBIHCZLQLOHQK-OWWDOJSZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 602.81, ALogP 4.17, HBA 8, HBD 3, PSA 110.14, QED 0.32
Compound (SMILES): CC(C)(O)[C@@H]1C2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIKey: RYEFFICCPKWYML-LYJIFTPRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.3, ALogP -0.87, HBA 7, HBD 2, PSA 105.59, QED 0.48
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@H]5[C@]3(C[C@]3(O)[C@H]6CN7C[C@H](C)CC[C@H]7[C@](C)(O)[C@]6(O)[C@H](O)C[C@]53O)O[C@]24O)cc1OC
InChIKey: FVECELJHCSPHKY-CJVSFYEVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 673.8, ALogP 1.36, HBA 12, HBD 6, PSA 178.61, QED 0.25
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)[C@H]1[C@@H](C3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-CPWNLEHCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): CCN1C[C@@]2(COC)C3[C@@H](OC)C4[C@@H]1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChIKey: XFSBVAOIAHNAPC-DGCGIQCKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 645.75, ALogP 0.65, HBA 12, HBD 3, PSA 153.45, QED 0.32
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)[C@H]1[C@@H](C3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-KRWOLQFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): C=C(C)[C@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C
InChIKey: PIMZUZSSNYHVCU-HWKGEHFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.29, ALogP -0.06, HBA 6, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CC[N@+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@]34O
InChIKey: NMDDWSIRDRACCC-WFMZVRPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 1.57, HBA 5, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPMGWWDLRVLVTO-LPCXYAROSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: ETA receptor antagonist activity was measured by inhibition of ET-1 induced vasoconstriction in isolated porcine coronary artery
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2518.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FYQSINZSEYBXAC-JHVPVJJZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: ETA receptor antagonist activity was measured by inhibition of ET-1 induced vasoconstriction in isolated porcine coronary artery
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2491.99
Compound (SMILES): C[C@]1([C@H](N)C(=O)O)CC[C@H]1C(=O)O
InChIKey: FFMDBPCCMUXCED-UUEMRFSQSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CNS(=O)(=O)C(F)(F)F)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: NDSNEDZTXHWRDJ-AWZWVWSRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 640.54
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ncnc5[nH]ncc45)CC[C@@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NAGVXQSIKBKEQK-LSLKUGRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.52, ALogP 1.01, HBA 13, HBD 2, PSA 165.3, QED 0.36
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: XJWJKVWELFSXSN-LXHPTIOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human P2Y1 purinoceptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.67, ALogP -0.31, HBA 13, HBD 7, PSA 269.9, QED 0.16