lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@H](C)O
InChIKey: LQWMEYPHYZKKLH-DOVAHVRNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1930.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: NMSAXYZDTJCYSZ-ZRDIPKLOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1477.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DDQNHMLYRSXZIP-RNEJODLJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1175.4
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: BOUXWAISSFFUNV-NSQOHAPDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 718.86, ALogP -2.42, HBA 10, HBD 12, PSA 316.97, QED 0.03
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccncc1
InChIKey: RZLCSJZALMLKCU-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 203.21, ALogP 1.38, HBA 6, HBD 3, PSA 118.33, QED 0.64
Compound (SMILES): Cn1nc(N)c(/N=N/c2ccncc2)c1N
InChIKey: HUHDSOITAVSODF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.24, ALogP 1.39, HBA 7, HBD 2, PSA 107.47, QED 0.74
Compound (SMILES): CC(CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O
InChIKey: SULHDXFOLGGHOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 597.58, ALogP 4.08, HBA 5, HBD 2, PSA 101.39, QED 0.4
Compound (SMILES): COc1cccc(CN(C)C(=O)CCCN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)c1
InChIKey: XXUBROMMVKTICZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 645.62, ALogP 5.52, HBA 5, HBD 1, PSA 90.39, QED 0.29
Compound (SMILES): Cc1ccccc1CN(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O
InChIKey: YXEDNUNRQAJMBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 629.62, ALogP 5.82, HBA 4, HBD 1, PSA 81.16, QED 0.3
Compound (SMILES): O=C(CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1
InChIKey: GUNFSIFRYCYMTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 565.54, ALogP 4.47, HBA 4, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): CC(C)C(=O)N1CCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)CC1
InChIKey: YXHRPVVHBMJBGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 593.59, ALogP 4.96, HBA 4, HBD 1, PSA 81.16, QED 0.48
Compound (SMILES): CCC(=O)N1CCCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)C1
InChIKey: DDDHADFRCAXJBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.56, ALogP 4.72, HBA 4, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): CCC(CC)c1ccc(CN2c3ccccc3N(CCCC(=O)N3CCCC3)S2(=O)=O)cc1
InChIKey: YCEJENREJIKZIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 469.65, ALogP 5.06, HBA 3, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CC(C)c1ccc(CN2c3ccccc3N(CCCC(=O)N3CCCC3)S2(=O)=O)cc1
InChIKey: ZMWMUVKUOXDKLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 441.6, ALogP 4.28, HBA 3, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): O=C(CCCN1c2ccccc2N(Cc2ccc(C(O)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1
InChIKey: DSDMAEGDPQPCMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.54, ALogP 3.76, HBA 4, HBD 1, PSA 81.16, QED 0.63
Compound (SMILES): O=C(CCCN1c2ccccc2N(Cc2ccccc2)S1(=O)=O)N1CCCC1
InChIKey: UTSGXQAQHWONPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC ligand binding domain (unknown origin) expressed in HEK293 cells transfected with GAL4 promoter by luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.52, ALogP 3.16, HBA 3, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): Clc1cccc(COc2ccc3c(c2)OCO3)c1
InChIKey: WCNAKLLWWSURHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 262.69, ALogP 3.65, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): Brc1cccc(COc2ccc3c(c2)OCO3)c1
InChIKey: QMJROIDUPBXNET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.14, ALogP 3.76, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): c1ccc(CCOc2ccc3c(c2)OCO3)cc1
InChIKey: DLKCFSKXMHYGGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 242.27, ALogP 3.04, HBA 3, HBD 0, PSA 27.69, QED 0.82
Compound (SMILES): c1ccc(CCCOc2ccc3c(c2)OCO3)cc1
InChIKey: DAXYLHBAAMUEMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 256.3, ALogP 3.43, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): c1ccc(COc2ccc3c(c2)OCCO3)cc1
InChIKey: ASPPHRSVGDEASV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 242.27, ALogP 3.04, HBA 3, HBD 0, PSA 27.69, QED 0.83
Compound (SMILES): Clc1cccc(COc2ccc3c(c2)OCCO3)c1
InChIKey: XBHYWPAXZHSIPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 276.72, ALogP 3.69, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): Brc1cccc(COc2ccc3c(c2)OCCO3)c1
InChIKey: LPRUBKCUOVXEHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 321.17, ALogP 3.8, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): c1ccc(CCOc2ccc3c(c2)OCCO3)cc1
InChIKey: QUHWOSFWLBXELY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 256.3, ALogP 3.08, HBA 3, HBD 0, PSA 27.69, QED 0.84
Compound (SMILES): c1ccc(CCCOc2ccc3c(c2)OCCO3)cc1
InChIKey: BZPWOFBTZPTERN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 270.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.69, QED 0.78
Compound (SMILES): c1ccc(OCCOc2ccc3c(c2)OCCO3)cc1
InChIKey: YJHCYZFQYKQQNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.3, ALogP 2.92, HBA 4, HBD 0, PSA 36.92, QED 0.78
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate after 10 to 120 mins at 25 degC by spectrophotometric method
Measurement: Ki > 13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of coagulation factor 9a (unknown origin)
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of coagulation factor 9a (unknown origin)
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1
InChIKey: OGBPVMMFHBOWQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.44, ALogP 1.39, HBA 9, HBD 1, PSA 84.23, QED 0.68
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: KYJAPJCTKKWSCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC
InChIKey: YDPUZUFPFFYPHY-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay in presence of plasma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 511.66, ALogP 3.3, HBA 6, HBD 2, PSA 89.13, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCC2CCCCC2)C(C)C)ccc1OC
InChIKey: HLXHCRZAVCFDIS-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.68, ALogP 3.86, HBA 7, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC
InChIKey: ASBKGVWWADMSIU-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): CN(C)CCNC(=S)[S-].[K+]
InChIKey: WOHXYKNUKBPNEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 164.3, ALogP 0.35, HBA 2, HBD 2, PSA 15.27, QED 0.46
Compound (SMILES): OCCCNC(=S)[S-].[K+]
InChIKey: OHNGIAPVYNMVIR-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 151.26, ALogP 0.17, HBA 2, HBD 3, PSA 32.26, QED 0.31
Compound (SMILES): OCCCCNC(=S)[S-].[K+]
InChIKey: HESTZXDVEALOSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 165.28, ALogP 0.56, HBA 2, HBD 3, PSA 32.26, QED 0.32
Compound (SMILES): OCCCCCNC(=S)[S-].[Na+]
InChIKey: FWNKCAVHYKPMAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 179.31, ALogP 0.95, HBA 2, HBD 3, PSA 32.26, QED 0.33
Compound (SMILES): S=C([S-])NC1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-FJXQXJEOSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-OGFXRTJISA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N1CCCCC1.[K+]
InChIKey: CQLPLCKPQVVMQF-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 161.29, ALogP 1.69, HBA 1, HBD 1, PSA 3.24, QED 0.43
Compound (SMILES): OC1CCCN(C(=S)[S-])C1.[Na+]
InChIKey: FACMCALHWLEMDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 177.29, ALogP 0.66, HBA 2, HBD 2, PSA 23.47, QED 0.42
Compound (SMILES): O=C([O-])C1CCCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: USWFDLWZLNJXJH-UHFFFAOYSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 205.3, ALogP 1.14, HBA 2, HBD 2, PSA 40.54, QED 0.5
Compound (SMILES): O=C([O-])C1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-UHFFFAOYSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-ZJIMSODOSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-XRIGFGBMSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])C1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: HMJRVDHPWUUHCJ-UHFFFAOYSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): CC(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: LRLLWHZQLAULLJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 218.35, ALogP 0.8, HBA 2, HBD 2, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: YWXHXEGCHGIHLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 260.43, ALogP 1.83, HBA 2, HBD 2, PSA 32.34, QED 0.56
Compound (SMILES): CC1COCCN1C(=S)[S-].[Na+]
InChIKey: CLOHOXXHXFDPRQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 177.29, ALogP 0.92, HBA 2, HBD 1, PSA 12.47, QED 0.44
Compound (SMILES): O=C([O-])C1COCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: FHIVLSFLTRJWOZ-UHFFFAOYSA-L
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 207.28, ALogP -0.01, HBA 3, HBD 2, PSA 49.77, QED 0.47
Compound (SMILES): O=C(CN1CCN(C(=S)[S-])CC1)NC1CCCCC1.[Na+]
InChIKey: USRTYIIXXDBYTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.48, ALogP 1.27, HBA 3, HBD 2, PSA 35.58, QED 0.61
Compound (SMILES): S=C([S-])NCCc1ccccc1.[Na+]
InChIKey: VQQRMGWZLHVFLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 197.33, ALogP 2.03, HBA 1, HBD 2, PSA 12.03, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)[S-])cc1.[Na+]
InChIKey: VJRVSSWQHUKPIT-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 276.41, ALogP 0.68, HBA 3, HBD 3, PSA 72.19, QED 0.56
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: OINHUVBCKUJZAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 491.52, ALogP 2.62, HBA 8, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: MBSQQFINRIFQBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 942.07, ALogP 9.05, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: JPJLPHFCQVSFAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 956.09, ALogP 9.44, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): CCCCCCNC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ALULAPDKQUXDRO-NDEPHWFRSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.77, ALogP 3.45, HBA 5, HBD 4, PSA 148.69, QED 0.14
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIKey: YHGKEORTCHVBQH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.42, ALogP 4.3, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.37, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: BCPMGKFDBYFFIG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum homogenate BuChE preincubated for 5 mins followed by compound addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 413.43, ALogP 4.02, HBA 7, HBD 1, PSA 98.44, QED 0.65
Compound (SMILES): COc1cc2oc(-c3cccc(O)c3)cc(=O)c2c(OC)c1OC
InChIKey: XJRUMVMLCXYKTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: FDZATKOLZHJUHC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.38, ALogP 1.84, HBA 6, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: NUIXEUAEKRDSJR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.41, ALogP 2.38, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: NMRFTYLCMLGDQK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 344.39, ALogP 1.99, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): C[C@@H]1[C@@H](C)OCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: XCJBWBMTIYUPEB-GHMZBOCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: IKJQAMMPHAQXBH-HUUCEWRRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.36, ALogP 1.74, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: KXTWFYBMSDHQDY-HZPDHXFCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.39, ALogP 2.13, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3COC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: LZPSMMDCTAIZFR-ZIAGYGMSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.34, ALogP 0.59, HBA 7, HBD 0, PSA 69.48, QED 0.8
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation at mGluR1 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(F)ccc3n1CCO2
InChIKey: UYPCJEMQPTYLBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 268.29, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Cl)cc2-1
InChIKey: QQKOWZNDOYFVMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.71, ALogP 3.89, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: UDICFWKTQORNKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 333.16, ALogP 4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)-c1nc3cc(Cl)ccc3n1CCO2
InChIKey: RWLRTASMRJNBEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.16, ALogP 4.4, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1
InChIKey: GJOUAKSUVYSXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.62, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JGKQCAXGHCWBFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 329.2, ALogP 4.17, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Brc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIKey: JROBXYMZRKYBQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.07, ALogP 4.62, HBA 3, HBD 0, PSA 27.05, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc([N+](=O)[O-])ccc3n1CCO2
InChIKey: CIJHTMWPSWHFCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.3, ALogP 3.31, HBA 5, HBD 0, PSA 70.19, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2
InChIKey: XXHGTBADVNCZIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 41626 nM (pChEMBL 4.380000114440918)
Descriptors: MW 318.3, ALogP 4.42, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIKey: DAULESOQOUCCBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 667.01, ALogP 6.62, HBA 4, HBD 6, PSA 72.18, QED 0.05
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: LOUWFAPOSBCODT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 695.06, ALogP 6.71, HBA 4, HBD 6, PSA 72.18, QED 0.04
Compound (SMILES): Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: BYFZQRFZCVZFHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 723.11, ALogP 7.49, HBA 4, HBD 6, PSA 72.18, QED 0.03
Compound (SMILES): C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
InChIKey: CMYLUCRICUHSQW-NDEPHWFRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CathD (unknown origin)
Measurement: Ki = 19453 nM (pChEMBL 4.710000038146973)
Descriptors: MW 482.61, ALogP 5, HBA 4, HBD 3, PSA 85.29, QED 0.36
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
InChIKey: OFTSPVADFMQIGQ-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CathD (unknown origin)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.5, ALogP 3.29, HBA 3, HBD 3, PSA 85.29, QED 0.71
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: PGSGWIDQXZCHJL-FYSMJZIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CathD (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.52, ALogP 3.99, HBA 3, HBD 3, PSA 85.29, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: ZHAJBELUFTTYOD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(N)nc2[nH]1
InChIKey: LVFKUVKLJZOPRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(N)nc3[nH]2)c1OC
InChIKey: XUQFRWXZBOXZQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 287.28, ALogP 1.32, HBA 7, HBD 3, PSA 119.17, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)c(C)c1
InChIKey: RCDBNYNKFLYGLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 17710 nM (pChEMBL 4.75)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 3, PSA 100.71, QED 0.62
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: LJKCEMDJJBWQGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 266.26, ALogP 1.79, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: IBLGUDWOBDYFOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 345.16, ALogP 2.55, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccccc3)[nH]c2n1
InChIKey: XOOFCHHRNCOFPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 16110 nM (pChEMBL 4.789999961853027)
Descriptors: MW 269.26, ALogP 1.68, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc2c(O)nc(NC(C)=O)nc2[nH]1
InChIKey: IFARQEUNUFACMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.29, ALogP 1.69, HBA 6, HBD 3, PSA 113.02, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3c(O)nc(NC(C)=O)nc3[nH]2)c1OC
InChIKey: AUKQIOXDNIJPDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.32, ALogP 1.7, HBA 7, HBD 3, PSA 122.25, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3ccc(C)cc3C)[nH]c2n1
InChIKey: IHWHWDFGVWCQST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 297.32, ALogP 2.3, HBA 5, HBD 3, PSA 103.79, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1
InChIKey: RERZHELNSZBVCM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.3, ALogP 2.17, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4cccc(Br)c34)[nH]c2n1
InChIKey: FRVLWXQOJQONBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.2, ALogP 2.93, HBA 5, HBD 4, PSA 119.58, QED 0.42
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: QDTNDGDKXXSUJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the human S1P2 gene were cultured in a Ham's F12 medium containing 10% fetal bovine serum (FBS), an antibiotic/antifungal agent and G418. CHO cells overexpressing the rat S1P2 gene were cultured in a Ham's F12 medium containing 10% FBS, penicillin/streptomycin and blasticidin S. The cultured cells were incubated in a Fura2-AM solution (5 uM) [a Ham's F12 medium containing FBS (10%), HEPES buffer (20 mM, pH 7.2 to 7.5) and probenecid (2.5 mM)] at 37 C. for 60 minutes. The cells were washed twice with a Hanks' balanced saline containing HEPES buffer (20 mM, pH 7.2 to 7.5) and probenecid (2.5 mM) and immersed in the same solution. A plate was mounted on a fluorescence-based drug screening system and the intracellular calcium ion concentration was measured for 30 seconds without stimulation.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.52, ALogP 5.8, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: CLTJXNBVCMJRPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.61, ALogP 7.73, HBA 4, HBD 2, PSA 71.03, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
InChIKey: UHMGNZAQAHNGRE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 531.63, ALogP 7.47, HBA 5, HBD 2, PSA 94.82, QED 0.3
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: SBXWRRBHODFQNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 584.71, ALogP 7, HBA 6, HBD 2, PSA 105.17, QED 0.27
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(N)(=O)=O)cc3)c2)CC1
InChIKey: PDOBCVXPCZCZNH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 585.7, ALogP 6.24, HBA 6, HBD 3, PSA 131.19, QED 0.26