lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N(C)C)ncnc12
InChIKey: KEDKGWGKVVNNAB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.35, ALogP 2.92, HBA 5, HBD 0, PSA 41.91, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(Nc3ccccc3)ncnc12
InChIKey: HXUSRHQGLBONAF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.39, ALogP 4.6, HBA 5, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCCC5)c4)CC3)cccc2n1
InChIKey: HJKPESIJLFZXDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.64, ALogP 5.87, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCOCC5)c4)CC3)cccc2n1
InChIKey: MADMFYSIRLKAHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.61, ALogP 4.71, HBA 5, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)O[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: XPWKGSMQZILPKZ-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 473.66, ALogP 5.49, HBA 5, HBD 0, PSA 37.83, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCN(C)CC5)c4)CC3)cccc2n1
InChIKey: LHNCHARHQBJEDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.68, ALogP 5.02, HBA 5, HBD 0, PSA 31.84, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
InChIKey: ZMQJWTSYMGTHFB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 358.42, ALogP 2.31, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CSc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: TYFWDOQGHVONSS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 259.37, ALogP 3.24, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12
InChIKey: MZUIKFQBGPXOJR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.37, ALogP 1.92, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12
InChIKey: VHUITCKFPJTFHR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 275.37, ALogP 2.26, HBA 2, HBD 1, PSA 52.16, QED 0.87
Compound (SMILES): COC(=O)Nc1ccc2cccc(CNC(=O)C3CC3)c2c1
InChIKey: CWUBROXILCTMRX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 298.34, ALogP 3.04, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): CNC(=O)c1ccc2cccc(CNC(C)=O)c2c1
InChIKey: BVJYQVGHGVXKCI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 256.3, ALogP 1.84, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: YLUJHHRCHJXUPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.4, ALogP 4.59, HBA 4, HBD 0, PSA 38.5, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: WXOJCIMYUMWKPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 360.46, ALogP 5.37, HBA 4, HBD 0, PSA 38.5, QED 0.44
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: UQBGWNZEDUUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.44, ALogP 5.12, HBA 4, HBD 0, PSA 38.5, QED 0.5
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: XCSSPYSKYQIWHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.47, ALogP 5.51, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCCCN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: JAYNPQWBDQJHAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.39
Compound (SMILES): O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: IMJUHEKUNKCNGB-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIKey: FKWJNVQXRLPCPN-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 287.24, ALogP 1.68, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN(C)C)Cc1ccc(Cl)cc1
InChIKey: OTXWONFJGXGQTF-AREMUKBSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.1, ALogP 5.59, HBA 4, HBD 0, PSA 42.01, QED 0.45
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN1CCOCC1)Cc1ccc(Cl)cc1
InChIKey: JLJMQIQMPOTPTK-MUUNZHRXSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.13, ALogP 5.36, HBA 5, HBD 0, PSA 51.24, QED 0.43
Compound (SMILES): CN(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: RTYQLZQQYJXVDZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.01, ALogP 4.77, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): Clc1ccc(Cc2cnc(-c3cccc4ccccc34)n2C2CCC3(CC2)OCCO3)cc1
InChIKey: CBMWBVOLPFQNKP-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.99, ALogP 6.81, HBA 4, HBD 0, PSA 36.28, QED 0.34
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2ccccc2OCc2ccccc2)c1
InChIKey: BXDVWILQWDRRAU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.44, ALogP 6.3, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: XAAZGIYGQJXTKJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)[O-])c2)c(-c2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIKey: SJWLJHUOALZHPC-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 7.26, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(-c2cccc(C(=O)[O-])c2)c1.[Na+]
InChIKey: ZQSREWYTXYSIPX-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 7.26, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: DQQAGWYNBSJKIU-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.5, ALogP 2.62, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: ZSKJDRPLOVJZSR-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 355.53, ALogP 3.01, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: VANJHJLXOWKZKA-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.53, ALogP 3.18, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIKey: RXMKLFVSZVLRCV-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.55, ALogP 3.35, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ROZIBURWCFZVCR-KDOFPFPSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.54, ALogP 3.72, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: SVLSVKUAIUBCEK-KDOFPFPSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.59, ALogP 4.1, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)S(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: UFFAFMJJDSVKNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 534.56, ALogP 3.98, HBA 6, HBD 0, PSA 84.74, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N5CCCC5=O)CC4)cc2)CC3)cc1
InChIKey: CLVYUBZXTSOEGO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 510.52, ALogP 4.71, HBA 5, HBD 0, PSA 67.67, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N5CCCCC5=O)CC4)cc2)CC3)cc1
InChIKey: KWDGLIGGTQGQDL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.54, ALogP 5.1, HBA 5, HBD 0, PSA 67.67, QED 0.47
Compound (SMILES): CNCCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: PGRKNLGVRDQKBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 484.52, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIKey: VIHXUAKPZPXVSW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.51, ALogP 7.16, HBA 7, HBD 3, PSA 100.64, QED 0.21
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4n3C)c3ccccc23)n1
InChIKey: FGQULRNTICLCRF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.54, ALogP 6.16, HBA 8, HBD 2, PSA 89.78, QED 0.3
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4o3)c3ccccc23)n1
InChIKey: JDNWHCLQTRJTAJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.5, ALogP 6.41, HBA 8, HBD 2, PSA 97.99, QED 0.29
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1
InChIKey: VQRJYECHVOWPDV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 476.57, ALogP 6.88, HBA 8, HBD 2, PSA 84.85, QED 0.27
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5)c4)CC3)cccc2n1
InChIKey: UQEVOSZWLMVVJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.61, ALogP 5.48, HBA 4, HBD 0, PSA 28.6, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(C)CC5)c4)CC3)cccc2n1
InChIKey: PFEBJWBMYVVIJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 457.66, ALogP 5.69, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCNCC5)c4)CC3)cccc2n1
InChIKey: YDWJETYFWHGWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.64, ALogP 5.34, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): CC(=O)N1CCC(c2cccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)c2)CC1
InChIKey: VNCBQAWGECHWAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 485.67, ALogP 5.6, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIKey: NXWUOLLCYCGCEK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by Z'-LYTE kinase assay
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 330.38, ALogP 2.5, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): CCOC(=O)Cn1sc(=O)n(CC(=O)N2CCCCC2)c1=O
InChIKey: BIRUZCSCWWYKGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by Z'-LYTE kinase assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.38, ALogP -0.35, HBA 8, HBD 0, PSA 90.61, QED 0.69
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)=NS2(=O)=O
InChIKey: GJFBTZJQJXSNKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.84, ALogP 3.72, HBA 4, HBD 0, PSA 63.57, QED 0.77
Compound (SMILES): COC(=O)c1ccc2cccc(CNC(=O)c3ccco3)c2c1
InChIKey: LCWGMOUWPAUAIA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.32, ALogP 3.15, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)c3ccccc3)c2c1
InChIKey: YNHBPUMTCUKQHD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.36, ALogP 3.58, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): O=C(COc1ccc(OC(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: GWRNQKNQAZICDP-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 319.24, ALogP 1.4, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Cc1cccc(CC(=O)N[C@H]2CCOC2=O)c1
InChIKey: DQRBXMBMLZLMHX-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.27, ALogP 0.97, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1cccc(CC(=O)N[C@H]2CCOC2=O)c1
InChIKey: YHSZPLUYKGQKNS-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.27, ALogP 0.67, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@H]1CCOC1=O
InChIKey: ANKWFRYTFRENJU-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.24, ALogP 1.68, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): N#Cc1cccc(CC(=O)N[C@H]2CCOC2=O)c1
InChIKey: WEDPWEWPEKUDPW-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Agonist activity at Vibrio fischeri ES114 LuxR receptor by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.25, ALogP 0.53, HBA 4, HBD 1, PSA 79.19, QED 0.79
Compound (SMILES): CSc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: LSGYGFFGDMKTEB-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 265.33, ALogP 1.38, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Clc1ccc(Cc2cnc(-c3csc4ccccc34)n2C2CCC3(CC2)OCCO3)cc1
InChIKey: BPTRIBNSVMBJGJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.02, ALogP 6.87, HBA 5, HBD 0, PSA 36.28, QED 0.33
Compound (SMILES): c1ccc2c(-c3ncc(CC4CCCCC4)n3C3CCC4(CC3)OCCO4)csc2c1
InChIKey: QXEAZKZAJJJXTD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 436.62, ALogP 6.75, HBA 5, HBD 0, PSA 36.28, QED 0.45
Compound (SMILES): COc1cccc(-c2ncc(Cc3ccc(Cl)cc3)n2C2CCC3(CC2)OCCO3)c1
InChIKey: LRIIIXSAXXTARY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.95, ALogP 5.66, HBA 5, HBD 0, PSA 45.51, QED 0.52
Compound (SMILES): Cc1nc(-c2csc3ccccc23)n(C2CCC3(CC2)OCCO3)c1Cc1ccc(Cl)cc1
InChIKey: CIWRQMNFWFPMGA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.05, ALogP 7.18, HBA 5, HBD 0, PSA 36.28, QED 0.31
Compound (SMILES): Cc1cccc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1cccc(C(=O)[O-])c1.[Na+]
InChIKey: DODUUXHBBQECEY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.92, ALogP 7.26, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C([O-])c1cccc(-c2cc(Cl)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.[Na+]
InChIKey: MYDQPOBWJNRCSA-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.33, ALogP 7.6, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1-c1cc(Cl)ccc1OCc1ccccc1
InChIKey: QZESGEXIOWAAMM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1
InChIKey: MDFARVSTAXOUJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: IDGYKBNUWJVOHV-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.47, ALogP 2.06, HBA 5, HBD 3, PSA 75.63, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIKey: KBMIDQAQIWEGNJ-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.44, ALogP 2.95, HBA 5, HBD 3, PSA 75.63, QED 0.56
Compound (SMILES): CCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: MWVRRZHTZSJKSX-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.5, ALogP 2.45, HBA 5, HBD 3, PSA 75.63, QED 0.56
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: QHGKIXNQIGMTDW-KDOFPFPSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.54, ALogP 3.85, HBA 5, HBD 3, PSA 75.63, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: WUFFJVWURZBZGV-CJNGLKHVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.57, ALogP 2.9, HBA 5, HBD 3, PSA 69.64, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C#N)cc1)C(=O)O
InChIKey: JYIHSQOKHPXEQO-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.45, ALogP 1.93, HBA 5, HBD 3, PSA 90.19, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CCN(C)C)CC4)cc2)CC3)cc1
InChIKey: HBEHXFVHDULLLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 498.55, ALogP 5.09, HBA 5, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CCN5CCCC5)CC4)cc2)CC3)cc1
InChIKey: CIPQQFWBKZYARZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 524.59, ALogP 5.62, HBA 5, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1
InChIKey: XKJOPHHXVLKFOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 540.59, ALogP 4.86, HBA 6, HBD 0, PSA 59.83, QED 0.43
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1ccc(N(Cc2cc3cccc4c3n(c2=O)CCC4)S(=O)(=O)c2ccccc2)cc1
InChIKey: JEAVHKAWHCUPHJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human recombinant oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.56, ALogP 4.35, HBA 5, HBD 0, PSA 68.61, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BUKWNCANUKACAQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 625.15, ALogP 3.01, HBA 7, HBD 3, PSA 140.28, QED 0.2
Compound (SMILES): COc1ccc(N(Cc2nc(-c3ccccc3)cs2)S(=O)(=O)c2ccccn2)cn1
InChIKey: OVIDPZAVLGFRQA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.53, ALogP 4, HBA 7, HBD 0, PSA 85.28, QED 0.43
Compound (SMILES): COc1ccc(C(=O)C2=NS(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1
InChIKey: QXRMJKXJDJZAIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.86, ALogP 3.73, HBA 5, HBD 0, PSA 72.8, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: HKTJVZWRDWCBML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 430.73, ALogP 4.49, HBA 4, HBD 0, PSA 63.57, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)=NS2(=O)=O
InChIKey: KISWKCXTNCXILQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1cccc([N+](=O)[O-])c1)=NS2(=O)=O
InChIKey: YETVXYOZDWZNPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 396.83, ALogP 3.63, HBA 6, HBD 0, PSA 106.71, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)c(Cl)c1)=NS2(=O)=O
InChIKey: VDUJFEVFRLILDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.73, ALogP 5.03, HBA 4, HBD 0, PSA 63.57, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc3ccccc3c1)=NS2(=O)=O
InChIKey: NLLDMGKVWKNUSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DAJBZURMACAGTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.43, ALogP 4.98, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DLJQPWBVDBULKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.37
Compound (SMILES): CSc1cccc(CC(=O)N[C@H]2CCOC2=O)c1
InChIKey: LGVYJTMJTXGGIX-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.33, ALogP 1.38, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: LCZPJKBOXOQJFX-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 319.3, ALogP 2.27, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(Cc1ccc(F)c(C(F)(F)F)c1)N[C@H]1CCOC1=O
InChIKey: UXKGQLOVTJTXOI-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.23, ALogP 1.82, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H]1CCOC1=O
InChIKey: JBCVACDPJGBJKE-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.13, ALogP 1.97, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N[C@H]1CCOC1=O
InChIKey: PWOPRVCZRVIMPT-AWEZNQCLSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 269.3, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Clc1ccc(Cc2nnc(-c3cccc4ccccc34)n2C2CCC3(CC2)OCCO3)cc1
InChIKey: UNZWXXHGUDVYEM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.98, ALogP 6.2, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): Clc1ccc(CC2CN=C(c3csc4ccccc34)N2C2CCC3(CC2)OCCO3)cc1
InChIKey: IPWWLIKPQJZREB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.03, ALogP 5.91, HBA 5, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): Clc1ccc2nc(-c3csc4ccccc34)n(C3CCC4(CC3)OCCO4)c2c1Cl
InChIKey: RDYLHVWDUKMTDC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.4, ALogP 7.08, HBA 5, HBD 0, PSA 36.28, QED 0.32
Compound (SMILES): Clc1cccc2nc(-c3csc4ccccc34)n(C3CCC4(CC3)OCCO4)c12
InChIKey: OEWCWMBVZSUNOW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.95, ALogP 6.43, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccccc1-c1ccccc1OCc1ccccc1
InChIKey: LSBGIQMBMUUPQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.47, ALogP 6.61, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1ccc(F)c(-c2ccccc2-c2ccccc2OCc2ccccc2)c1
InChIKey: NDQDHGNXLRTPFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.43, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(O)c1cc(-c2ccccc2-c2ccccc2OCc2ccccc2)ccc1Cl
InChIKey: RYAPFEBRKWXCAS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): O=C(O)c1cc(F)cc(-c2ccccc2-c2ccccc2OCc2ccccc2)c1
InChIKey: NUUAXCIASVAYSL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.43, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: LMWXKJGGEYQKHD-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 358.44, ALogP 1.96, HBA 6, HBD 3, PSA 109.54, QED 0.35
Compound (SMILES): CSc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: GUVQXFFNMGCNPF-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.54, ALogP 2.78, HBA 5, HBD 3, PSA 66.4, QED 0.47
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIKey: FDBOBPZULQKKBC-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.54, ALogP 1.46, HBA 6, HBD 3, PSA 100.54, QED 0.55
Compound (SMILES): CC(C)c1ccc(CSC(C)(C)[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: LTDDEGDJFGEMLS-CZUORRHYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.58, ALogP 3.96, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CC(C)c1ccc(C(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: VWTTZNYOLWVZMX-LRRQEPCHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.55, ALogP 3.74, HBA 4, HBD 3, PSA 66.4, QED 0.58
Compound (SMILES): CCC(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1
InChIKey: QUFYTJGODGEVAY-WBTZKQGOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.58, ALogP 4.13, HBA 4, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCN5)CC4)cc2)CC3)cc1
InChIKey: SWYMPALKMZOHLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 495.51, ALogP 4.14, HBA 6, HBD 1, PSA 71.75, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCN5C)CC4)cc2)CC3)cc1
InChIKey: VQJHPNQGVHAXFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 509.53, ALogP 4.48, HBA 6, HBD 0, PSA 62.96, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3n2)CC1
InChIKey: XBGVVGJFLKPDFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.39, ALogP 4.07, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3c2)CC1
InChIKey: HNJPBQIQJGUESM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 371.41, ALogP 4.67, HBA 3, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Nc1cnc2cc(C(F)(F)F)cc(-c3ccccc3)c2n1
InChIKey: ACZDLMRHZIFBMB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.26, ALogP 3.9, HBA 3, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CN(C)c1cnc2cc(C(F)(F)F)cc(-c3ccccc3)c2n1
InChIKey: SRUKNGLUAOEJDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.31, ALogP 4.38, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3)n2)c2ccc(OC)nc2)cc1
InChIKey: ZDDCTGHEJUONIS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.49, ALogP 3.54, HBA 8, HBD 0, PSA 107.65, QED 0.4
Compound (SMILES): COc1ccc(N(Cc2nc(-c3ccccc3)no2)S(=O)(=O)c2ccccn2)cn1
InChIKey: WXFWOXXIDMYSCM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.45, ALogP 2.93, HBA 8, HBD 0, PSA 111.31, QED 0.45
Compound (SMILES): COc1ccc(N(Cc2csc(-c3ccccc3)n2)S(=O)(=O)c2ccccn2)cc1
InChIKey: YXQWPYONLPPHHE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.55, ALogP 4.61, HBA 6, HBD 0, PSA 72.39, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3)cn2)c2ccc(OC)nc2)cc1
InChIKey: NGCKJOYCXUOKQN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.54, ALogP 4.56, HBA 6, HBD 0, PSA 81.62, QED 0.38
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: JICKSVCCOKLTPI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 523.64, ALogP 4.26, HBA 7, HBD 0, PSA 106.53, QED 0.34
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccccc2)cn1
InChIKey: BTVQVJDHDAUUJA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 445.54, ALogP 4.86, HBA 5, HBD 0, PSA 72.39, QED 0.41
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1
InChIKey: GNURBBYUBWBREM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to vasopressin V1b receptor by filtration assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 463.56, ALogP 3.9, HBA 7, HBD 0, PSA 90.21, QED 0.41