lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: ZCKJLTOWUDOHDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.38, ALogP 2, HBA 4, HBD 1, PSA 98.47, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: WJBDINKBVXNGQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)c1
InChIKey: OTFBILORZXOOKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: SVZVMJLYVBNRKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.42, ALogP 2.15, HBA 5, HBD 1, PSA 93.14, QED 0.86
Compound (SMILES): O=C(O)c1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: HSAPYTJKJWNNEI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 318.35, ALogP 1.53, HBA 4, HBD 1, PSA 87.57, QED 0.93
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2F)c1
InChIKey: SRPRQWZSYQCUJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.35, ALogP 2.04, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Cl)c2)c1
InChIKey: PLXFUYNMQRTZGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.8, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccc(Cl)cc2)c1
InChIKey: GBNDJLDKNNEDQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.8, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): COc1cccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: LWAKDGJIPHDSSN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 335.38, ALogP 1.91, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: MGQWOBOTHZAJFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 335.38, ALogP 1.91, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Oc3ccccc3)c2)c1
InChIKey: KZOAULYPEKBDBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.45, ALogP 3.7, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1cccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: NXBYGTGYLDWXGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.38, ALogP 2.21, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: KLTJANHLSXYJDD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.38, ALogP 2.21, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KZLOETFAYTUJNS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.37, ALogP 2.31, HBA 3, HBD 0, PSA 61.17, QED 0.85
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: PFLQKTXITFDFRF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.37, ALogP 2.02, HBA 3, HBD 1, PSA 63.4, QED 0.86
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1
InChIKey: FMLRPIWBPAFANU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.35, ALogP 3.45, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCc2ccccc2C1
InChIKey: XIGPDIFQYVMNGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.25, ALogP 3.2, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCc2ccccc2C1
InChIKey: ZRTYBVVADHILHD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.35, ALogP 3.33, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: QWYQADXOPOXONA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.37, ALogP 2.53, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: ZDSZVSCWEYMPFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GVJMLPMDLUIKOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 380.22, ALogP 3.34, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): CC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: CKYDHLILOOYRDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 331.39, ALogP 2.69, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: YCPLKHBZPBTFQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 331.39, ALogP 2.52, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): Nc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: HYDXTZXGTGSLPV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 332.38, ALogP 1.71, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(cccc3[N+](=O)[O-])C2)c1
InChIKey: IOTOOJICGWWGKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1
InChIKey: IKXGOFABXDUNCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1
InChIKey: GHUHBNQRTOWWLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1
InChIKey: OEKBWMJPWMLWLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: RXLZVQRNJUENPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: ORSYJEKDECAYQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: XGMKWMWAALBPET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 331.39, ALogP 2.44, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc([N+](=O)[O-])ccc3C2)c1
InChIKey: NTTNACNLPVGXMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: GJAJUPMKLWMKNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 342.38, ALogP 2, HBA 4, HBD 1, PSA 98.47, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)c1
InChIKey: JCJYYFVNWSPXEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Br)ccc3C2)c1
InChIKey: VLSLBKYXQMFSIT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(I)ccc3C2)c1
InChIKey: VVGCNTZPXJTVSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(O)ccc3C2)c1
InChIKey: FNXKARXXKSABIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: QXYNHFCAMSCLRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): CC1(C)CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: VMWCTYONHSDNMV-NHCUHLMSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.64, ALogP 2.5, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCNS(C)(=O)=O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: WWQPPZJEYLRXEO-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 730.84, ALogP 0.25, HBA 11, HBD 3, PSA 201.58, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCc2nnn[nH]2)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: HEEIRXBNUQEWOO-AHWVRZQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 705.78, ALogP 0.46, HBA 12, HBD 3, PSA 209.87, QED 0.22
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCc2nnn[nH]2)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: ZSTJSSFWPGSNAI-XCZPVHLTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 733.83, ALogP 1.24, HBA 12, HBD 3, PSA 209.87, QED 0.19
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCN)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: JGRJIVAEGYYUJZ-AHWVRZQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 652.75, ALogP 0.66, HBA 10, HBD 3, PSA 181.43, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCNC(C)=O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: APIFTIXALFFAGR-XCZPVHLTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 694.79, ALogP 0.84, HBA 10, HBD 3, PSA 184.51, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: ARBAHZWLLWIEGT-AHWVRZQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 653.74, ALogP 0.69, HBA 10, HBD 3, PSA 175.64, QED 0.3
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: TXCXOAAMMUSZNO-YTMVLYRLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 695.82, ALogP 1.86, HBA 10, HBD 3, PSA 175.64, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCCCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: ODBAAHFXGCBHDI-XCZPVHLTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 681.79, ALogP 1.47, HBA 10, HBD 3, PSA 175.64, QED 0.25
Compound (SMILES): CCC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1
InChIKey: SGVVXXNCQPFEJU-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 651.77, ALogP 2.11, HBA 9, HBD 2, PSA 155.41, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CC(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: DVIVWRMDYPINTI-NSOVKSMOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 665.79, ALogP 2.36, HBA 9, HBD 2, PSA 155.41, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)C(C)C)CC1
InChIKey: FJAAHTPEVCAROF-WNJJXGMVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 651.77, ALogP 1.97, HBA 9, HBD 2, PSA 155.41, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: LRSVBIQNGGSYIV-OFVILXPXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 623.71, ALogP 1.33, HBA 9, HBD 2, PSA 155.41, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: UDUMLBQHGUPVHT-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 609.68, ALogP 0.94, HBA 9, HBD 2, PSA 155.41, QED 0.4
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: QCKRRHRHLONWIP-SANMLTNESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y1 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 637.74, ALogP 1.72, HBA 9, HBD 2, PSA 155.41, QED 0.33
Compound (SMILES): CCCCOC(=O)NC1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)C1
InChIKey: CXGURSKICFDPQR-FKIMBDHASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 709.8, ALogP 2, HBA 10, HBD 4, PSA 201.5, QED 0.19
Compound (SMILES): CCCCOC(=O)N1CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)C1
InChIKey: NYFDRKFMIWOEEX-FKIMBDHASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 709.8, ALogP 2, HBA 10, HBD 4, PSA 201.5, QED 0.19
Compound (SMILES): COc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(OCC(=O)N4CCC[C@H]4C(=O)NC4CCC4)n(-c4ccccc4)n3)CC2)c1
InChIKey: GIKIIOPLMWUVJL-SMCANUKXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 715.81, ALogP 2.23, HBA 10, HBD 3, PSA 175.64, QED 0.22
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: MMFKCRKIICEICG-SMCANUKXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 712.8, ALogP 3, HBA 9, HBD 3, PSA 180.24, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: URDUOFVCSQBEKB-JDXGNMNLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 713.79, ALogP 1.86, HBA 9, HBD 3, PSA 183.48, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: ZCXOXKMUMNDDOV-SMCANUKXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 743.82, ALogP 2.36, HBA 10, HBD 3, PSA 192.71, QED 0.22
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)Oc2ccccc2)CC1
InChIKey: DKNNFADSGJARAT-JDXGNMNLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 729.79, ALogP 2.22, HBA 10, HBD 3, PSA 192.71, QED 0.24
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: DUHQLWJEMNMRRC-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 695.77, ALogP 1.56, HBA 10, HBD 3, PSA 192.71, QED 0.26
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: BEORAWYIKRCZKI-XCZPVHLTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 709.8, ALogP 1.95, HBA 10, HBD 3, PSA 192.71, QED 0.23
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OC2CCC2)CC1
InChIKey: ZYGVAQWZGGWPEP-XCZPVHLTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 707.78, ALogP 1.71, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)[C@H](C)C1
InChIKey: BZZBQDSQFCPKKX-PWMMPXSUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 695.77, ALogP 1.56, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)[C@@H](C)C1
InChIKey: BZZBQDSQFCPKKX-LNBJVWSJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 695.77, ALogP 1.56, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)C[C@@H]1C
InChIKey: ASSNEGLNYGDZRV-LNBJVWSJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 695.77, ALogP 1.56, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)C[C@H]1C
InChIKey: ASSNEGLNYGDZRV-PWMMPXSUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 695.77, ALogP 1.56, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CNS(C)(=O)=O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: QYFBHRVKSQDRCF-UIOOFZCWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 716.82, ALogP -0.14, HBA 11, HBD 3, PSA 201.58, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NCC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: BXWGANDXCUPEHZ-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 695.77, ALogP 1.42, HBA 10, HBD 3, PSA 192.71, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: FLTCGCFPWANXBR-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 667.72, ALogP 0.78, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(C(=O)NC4CCC4)C3)n(-c3ccccc3)n2)CC1
InChIKey: POCASLQMEDGEJT-TUXUZCGSSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 681.75, ALogP 1.03, HBA 10, HBD 3, PSA 192.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC(C(=O)NC4CCC4)C3)n(-c3ccccc3)n2)CC1
InChIKey: NEOPAGBOYFPYRC-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 667.72, ALogP 0.64, HBA 10, HBD 3, PSA 192.71, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N3CCCC3)n(-c3ccccc3)n2)CC1
InChIKey: KFUNMCRSFZOQBO-AHWVRZQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 681.75, ALogP 1.13, HBA 10, HBD 2, PSA 183.92, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N3CCCCC3)n(-c3ccccc3)n2)CC1
InChIKey: LQRKDJIASVQXFQ-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 695.77, ALogP 1.52, HBA 10, HBD 2, PSA 183.92, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3nc(C)c[nH]3)n(-c3ccccc3)n2)CC1
InChIKey: LHSSKYXYIJQMHP-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 664.72, ALogP 1.91, HBA 10, HBD 3, PSA 192.29, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3ccccc3)n(-c3ccccc3)n2)CC1
InChIKey: SJJFTMOQIHGUBG-XCZPVHLTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 660.73, ALogP 2.88, HBA 9, HBD 2, PSA 163.61, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: JUFWUUHBGQZSBC-BDYUSTAISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 695.77, ALogP 1.61, HBA 10, HBD 4, PSA 201.5, QED 0.23
Compound (SMILES): CCCCOC(=O)NC1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
InChIKey: SQHJPPLBQIFBAG-YTMVLYRLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 723.83, ALogP 2.39, HBA 10, HBD 4, PSA 201.5, QED 0.19
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3=O)n(-c3ccccc3)n2)CC1
InChIKey: GEQPDEBYYUQMBL-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 598.61, ALogP 0.66, HBA 10, HBD 2, PSA 180.68, QED 0.37
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(F)c1
InChIKey: FAZNOOWWVWDLCO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.23, ALogP 2.15, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(F)(F)F)c1
InChIKey: KPURGRGMWDYDSF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.24, ALogP 3.03, HBA 2, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccccc1C(F)(F)F
InChIKey: SILHCVJUYMRQBK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.24, ALogP 3.03, HBA 2, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GSNMHPMOLHTGPQ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.24, ALogP 2.91, HBA 3, HBD 2, PSA 75.21, QED 0.91
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(OC(F)(F)F)c1
InChIKey: UGMWJJLQKVUTMJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.24, ALogP 2.91, HBA 3, HBD 2, PSA 75.21, QED 0.91
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(C#N)c1
InChIKey: XKAYUVJNVKCQOT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 241.25, ALogP 1.88, HBA 3, HBD 2, PSA 89.77, QED 0.86
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(C(N)=O)cc1
InChIKey: PSDYRQZCTLCMEF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.26, ALogP 1.11, HBA 3, HBD 3, PSA 109.07, QED 0.76
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(C(N)=O)c1
InChIKey: WSEYFIYJVFTTSP-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 259.26, ALogP 1.11, HBA 3, HBD 3, PSA 109.07, QED 0.76
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1CCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: AACWQSNBYLQWIF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.36, ALogP 4.01, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1CCc1cccc(-c2ccc(F)cc2)c1
InChIKey: ZXMRMVFQNCECMW-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.36, ALogP 4.01, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: HXWBAPBYAWNJPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.42, ALogP 1.86, HBA 6, HBD 0, PSA 67.57, QED 0.71
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: SLKVTBZWWJECHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccc(F)cc1)CN(C)CC3
InChIKey: PBXPMWAJYADUNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 392.48, ALogP 2.41, HBA 7, HBD 0, PSA 67.57, QED 0.5
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3
InChIKey: QHHSRUJIHHZGHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 343.41, ALogP 1.25, HBA 7, HBD 2, PSA 88.39, QED 0.74
Compound (SMILES): CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: OSHBEPOEBKFEEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG channel expressed in HEK297 cells after 3 to 8 mins by voltage clamp assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 357.44, ALogP 1.59, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: GLGRPQPRAVVCRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 371.47, ALogP 1.9, HBA 7, HBD 1, PSA 79.6, QED 0.76
Compound (SMILES): Cc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: BAUKMYDRBAHFKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor expressed in HeLa cells after 120 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 1.86, HBA 6, HBD 0, PSA 67.57, QED 0.71
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIKey: XYJSJXVLOQQHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HE293 cells assessed as inhibition of serotonin-induced cAMP accumulation after 2 hrs
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66