lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: CPERKRDUKGURNJ-BNVDZZMOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 495.7, ALogP 1.92, HBA 8, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: MYIDUKTYJBIPIN-RKLUHIBISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 349.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 616.85, ALogP 4.97, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: USYOVMNNRIHXJQ-BEIBECRVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: GENMLQRMGWMMBT-FXLQIIFISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 655.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 616.85, ALogP 4.97, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: YSQNJKVHVWRCPW-FXHDEUNJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: LQKNDWFOFDZZAH-MOFPVRERSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 471.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 615.87, ALogP 4.55, HBA 8, HBD 3, PSA 129.62, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: PFXMQZVRILDSDW-XUFAZQDHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: NKGWWCVZTYBVCU-DQCRRJJISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 615.87, ALogP 4.55, HBA 8, HBD 3, PSA 129.62, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: KTHSULHRWFVWHD-GZGVDZSUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 20.77 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1c1ccc(OC)c(OC)c1
InChIKey: JFLQYBGXCJOSFW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-gp expressed in mouse T-cell lymphoma assessed as potentiation of daunorubicin-induced cellular toxicity by measuring daunorubicin IC50 at 5 uM by MTT assay (Rvb = 8.26 +/- 0.62 uM)
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.52, ALogP 5.3, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CN(c1ccnc2[nH]ccc12)C1CCCCC1
InChIKey: LZVJQERPUUYPSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 229.33, ALogP 3.33, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: LIEFFTZBSWVRMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 256.31, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.7
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCC1
InChIKey: HQEGPPMLWHPDIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 242.28, ALogP 2.32, HBA 3, HBD 2, PSA 66.47, QED 0.69
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CCCCC2)on1
InChIKey: YKPVPCAWLCGOCD-XQNSMLJCSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.26, ALogP 5.2, HBA 6, HBD 1, PSA 91.28, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(C2CC2)on1
InChIKey: UBDCAVGSNQATLH-CIAFOILYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 383.62, ALogP 4.69, HBA 6, HBD 1, PSA 91.28, QED 0.35
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(C2CCCCC2)on1
InChIKey: ZHJMSAMEGNFHCK-BUVRLJJBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.7, ALogP 5.86, HBA 6, HBD 1, PSA 91.28, QED 0.28
Compound (SMILES): O=C(O)c1cnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1
InChIKey: NPTWYAXQBBGXRV-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1cc(C(N)=O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: AIYNABBGZHIIBS-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 390.41, ALogP 3.53, HBA 4, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): Cc1cc(-c2nnn[nH]2)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XGOVWOMAPLBWDT-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 415.42, ALogP 3.61, HBA 6, HBD 1, PSA 83.48, QED 0.7
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: ZLFSUJIJDQZAKV-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): Cc1cc(C(=O)O)cc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: ZCTCYPHNCAGBGR-MKZZRHPPSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): Cc1ccc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIKey: XNXUWKUSANWJDB-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(O)c1cccc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: YKGVFPSEXXYWAZ-PHZGNYQRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.39, ALogP 5.03, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)O)c(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: GQLPDURKUNJFTM-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(O)c1cccnc1N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: BSXKTBKMOAUEQI-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 376.38, ALogP 4.43, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): O=C(O)c1cnnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: PUIMDQJILTYTLE-DEZZGGKRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1sc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIKey: XVVCWHIOLYRNGA-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 396.43, ALogP 4.8, HBA 4, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cc(F)ccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: MYMRMQVWWLKYHK-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 409.38, ALogP 4.27, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cc(F)ccc4Cl)C[C@H]3C2)n1
InChIKey: WRGLRALEWKZODN-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.83, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cccc(F)c4Cl)C[C@H]3C2)n1
InChIKey: NUBJMMUEIPEUQT-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 375.83, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cnccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: VXWJDTPOXAMLEU-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.38, ALogP 3.53, HBA 5, HBD 1, PSA 79.21, QED 0.86
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: LTJNQSQTVHCHJA-IQNRKXJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 753.98, ALogP 4.49, HBA 7, HBD 3, PSA 133.73, QED 0.24
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc3ccccc3c2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: XEZAWDWDXUIILJ-PSPHSCPFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 788.05, ALogP 5.94, HBA 6, HBD 2, PSA 113.5, QED 0.2
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc3ccccc3c2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: XEZAWDWDXUIILJ-IAIYMEMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 788.05, ALogP 5.94, HBA 6, HBD 2, PSA 113.5, QED 0.2
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2CCC)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: YDHCZWMEVFTGOU-KOYPUVKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 703.97, ALogP 4.73, HBA 6, HBD 2, PSA 113.5, QED 0.26
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: YJKDBAIGNHAGFS-DRIZYNOISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: YJKDBAIGNHAGFS-XGCYGCKTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc4ccccc4c3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: JAQYUWLFIRGDEX-JEHAMROTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 886.15, ALogP 7.53, HBA 6, HBD 2, PSA 113.5, QED 0.11
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@@H](Cc3ccc4ccccc4c3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: JAQYUWLFIRGDEX-MZNQZOJJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 886.15, ALogP 7.53, HBA 6, HBD 2, PSA 113.5, QED 0.11
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DFINJLCZWBDBQX-KDNYSNCWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.07, ALogP 6.33, HBA 6, HBD 2, PSA 113.5, QED 0.17
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: SWCOKZUOBSVFCL-NROLRVEYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=C1NC[C@@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: QABDTPJMJYQBCF-KQQMQGIYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 717.96, ALogP 4.88, HBA 5, HBD 1, PSA 93.27, QED 0.24
Compound (SMILES): C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC
InChIKey: WGLRJONCGNNMKL-VOTSOKGWSA-N
Target: DNA polymerase kappa (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBT6
Assay: Inhibition of C-terminal His6-tagged human DNA polymerase kappa (1 to 560 residues) expressed in Escherichia coli using poly(dA)/oligo(dT)18 and [3H]dTTP as template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.37, ALogP 2.72, HBA 8, HBD 0, PSA 101.27, QED 0.53
Compound (SMILES): CCC(C)N=C=S
InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 115.2, ALogP 1.89, HBA 2, HBD 0, PSA 12.36, QED 0.4
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1CC1CCCCC1
InChIKey: RVEBOZFTEODWAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 270.34, ALogP 2.79, HBA 3, HBD 2, PSA 66.47, QED 0.75
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: KBPMBDUSBIXQRB-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): C[C@H]1CCCC[C@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: KBPMBDUSBIXQRB-JOYOIKCWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: LNIFDZTXVLQOGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIKey: MOUYAYZHJSOPGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1(C)CCCCC1n1c(=O)[nH]c2cnc3[nH]ccc3c21.O=C(O)C(=O)O
InChIKey: WWXZZGSQMWXWLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 2, PSA 66.47, QED 0.72
Compound (SMILES): CC[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.Cl
InChIKey: GWFFMZWBGJCHRN-HTKOBJQYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: LPBWTDDVBDMMKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.28, ALogP 1.56, HBA 4, HBD 2, PSA 75.7, QED 0.7
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCNCC1
InChIKey: CIGPXCXHOKIESV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 257.3, ALogP 1.13, HBA 4, HBD 3, PSA 78.5, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIKey: AGSPYTHTZIURIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: GPRWLHGQVZHOPZ-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: GPRWLHGQVZHOPZ-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: VBRGIIYWGGMTPZ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.34, ALogP 1.28, HBA 5, HBD 2, PSA 110.57, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: SKMXKXGFKLFDRV-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 338.37, ALogP 1.53, HBA 5, HBD 2, PSA 110.57, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)n(C)c2cnc3[nH]ccc3c21
InChIKey: PKPWJJSXCPIAQF-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 352.4, ALogP 1.54, HBA 6, HBD 1, PSA 99.71, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: HYPIHQITNUATKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.12, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: YKSQTHUPPONYBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: MXSQCTXNKKEECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 2.7, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc(C(=O)O)n[nH]2)c1C
InChIKey: FLAPIRAFFQXPIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.01, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1cc(CC)c(-c2cc(C(=O)O)n[nH]2)c(CC)c1
InChIKey: SVRXGTPVSDATKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 3.46, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: HWBWEZJLMPSZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 4.02, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1cc(C(C)C)c(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: CAAJYFBCEVJZTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.43, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)CCCC3)[nH]n1
InChIKey: PEPVAEZJYAPIBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.28, ALogP 2.65, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1
InChIKey: ASSWJYJXKAHOPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 3.44, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCC3)cc2)[nH]n1
InChIKey: BPGYVQHWLGHSQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.29, ALogP 2.38, HBA 3, HBD 2, PSA 69.22, QED 0.89
Compound (SMILES): O=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIKey: JXRUOOOPJXMRNO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by UV-vis spectrophotometer analysis
Measurement: IC50 = 25.01 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.31, ALogP 2.53, HBA 6, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2
InChIKey: YAIYAMAFXPLZQQ-LBNPDIFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 580.69, ALogP 4.61, HBA 7, HBD 2, PSA 102.02, QED 0.42
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2
InChIKey: BNTSNMJYSXZFFU-RBJSKKJNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.68, ALogP 4.85, HBA 6, HBD 2, PSA 92.79, QED 0.37
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCO5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2
InChIKey: SNTZWRCJHFRKSG-JYFHCDHNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.65, ALogP 4.65, HBA 7, HBD 2, PSA 102.02, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl
InChIKey: CDFLQKRRMHGIEK-WNCULLNHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 587.12, ALogP 5.63, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: GDOLGSKDRGJCRN-WIOPSUGQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 589.09, ALogP 5.43, HBA 7, HBD 2, PSA 102.02, QED 0.36
Compound (SMILES): COCCN(CC1CCN(Cc2nc3ccccc3s2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEMUYLZJYKLKKF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 535.63, ALogP 4.46, HBA 9, HBD 1, PSA 121.93, QED 0.25
Compound (SMILES): CN1CCCN(c2cccnc2)CC1
InChIKey: OXCIHVBAXPHXPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-alpha-bungarotoxin from alpha7 nicotine acetylcholine receptor in Wistar rat cerebral cortex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 191.28, ALogP 1.22, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CN(C)CCOc1cncc(-c2cncc(OCCN(C)C)c2)c1
InChIKey: HLXBLFRALJAWET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 2.02, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CN(C)CCOc1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: YXMGPQOPWMCEQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 1.07, HBA 5, HBD 1, PSA 40.63, QED 0.88
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CC3CNCC(C3)C2)c1
InChIKey: PRPCDQMJSPENKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nicotine acetylcholine receptor (unknown origin) after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.41, ALogP 1.81, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cccnc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: CMOUTBOWMZJEDG-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.38, ALogP 3.53, HBA 5, HBD 1, PSA 79.21, QED 0.86
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs incubation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs incubation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): CN1c2ncccc2C(=O)NC1c1ccc(NC(=O)C2CCC2)cc1
InChIKey: NJIYMBZJQYRCJQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 336.4, ALogP 2.7, HBA 4, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1ccc(C2NC(=O)c3cccnc3N2C)cc1
InChIKey: HYCDNVMZCASXNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 2.55, HBA 4, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CN1c2ncccc2C(=O)NC1c1ccc(NC(=O)C2CCOCC2)cc1
InChIKey: UPIFXTWRBWBJMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.33, HBA 5, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): CN1c2ncccc2C(=O)NC1c1ccc(Cl)cc1Cl
InChIKey: REZFMSXTMURZKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.17, ALogP 3.27, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate after 15 mins by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: HUCDPHGJFHEJAX-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 272.35, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): CN1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: SFAUUEIFBNIFTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.34, ALogP 1.17, HBA 4, HBD 3, PSA 87.04, QED 0.78
Compound (SMILES): CC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: OZUKOXXARSWVSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.35, ALogP 1.08, HBA 4, HBD 3, PSA 104.11, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: KHANKPUGCXVFSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.41, ALogP 0.5, HBA 5, HBD 3, PSA 121.18, QED 0.75
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: LORZSTVAEYBLQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: OCICGYHJKFTWDX-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: OCICGYHJKFTWDX-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): N#CCC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: VJNOBOCHRMUKAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.36, ALogP 0.98, HBA 5, HBD 3, PSA 127.9, QED 0.77
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIKey: PBKATVVWCRJGNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.45, ALogP 2.61, HBA 5, HBD 3, PSA 110.83, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cc1
InChIKey: GVKSBDBVPGQHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.42, ALogP 2.61, HBA 5, HBD 3, PSA 110.83, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: XFSMWLHLZSVJAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.41, ALogP 2.01, HBA 6, HBD 3, PSA 123.72, QED 0.65
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SYDXMTSYXQKSPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.4, ALogP 3.16, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): NC(=O)c1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: IYMMMIJOBPFNMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.42, ALogP 1.24, HBA 6, HBD 4, PSA 143.02, QED 0.53
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1
InChIKey: CYWQTAJRUYZUBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.43, ALogP 1.63, HBA 6, HBD 4, PSA 120.16, QED 0.54
Compound (SMILES): N#Cc1cnc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cn1
InChIKey: SUPNBZLSUPXLAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64