lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(O)CC1
InChIKey: RKLBLCDJBJDJCD-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 623.15, ALogP 2.86, HBA 9, HBD 2, PSA 142.28, QED 0.37
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(OC)CC1
InChIKey: VOALXMVXTCHJGT-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 637.18, ALogP 3.51, HBA 9, HBD 1, PSA 131.28, QED 0.36
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOCC1
InChIKey: QHRDZTQSQGOQEL-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.1, ALogP 1.26, HBA 8, HBD 2, PSA 134.35, QED 0.45
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCCCC1
InChIKey: ZJJGXYMWSZBKRL-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.13, ALogP 2.42, HBA 7, HBD 2, PSA 125.12, QED 0.47
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(C)CC1
InChIKey: IFEIYEIENSCXHQ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 597.16, ALogP 2.66, HBA 7, HBD 2, PSA 125.12, QED 0.46
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: WYNLVLPLLLZQBA-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.15, ALogP 1.18, HBA 8, HBD 2, PSA 128.36, QED 0.44
Compound (SMILES): Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: CWTUIDUKGNNNBR-RDJZCZTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.1, ALogP 1.4, HBA 8, HBD 2, PSA 134.35, QED 0.48
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(OC)CC1
InChIKey: CWEMMPPJSUYKOM-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 613.16, ALogP 2.04, HBA 8, HBD 2, PSA 134.35, QED 0.42
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(O)CC1
InChIKey: IYGMCUZMVSMAMD-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 599.13, ALogP 1.39, HBA 8, HBD 3, PSA 145.35, QED 0.4
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCOCC2=O)c1Cl)C(=O)N1CCC(O)CC1)c1ccc(Cl)s1
InChIKey: FGYIMJYGPJYJGY-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 605.52, ALogP 1.48, HBA 8, HBD 3, PSA 145.35, QED 0.41
Compound (SMILES): CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCOCC3=O)c2Cl)CC1
InChIKey: QPWHQTWCVWZMSE-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 604.54, ALogP 1.27, HBA 8, HBD 2, PSA 128.36, QED 0.46
Compound (SMILES): CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)CC1
InChIKey: SGWQBTZXXBLNJR-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 588.54, ALogP 2.03, HBA 7, HBD 2, PSA 119.13, QED 0.49
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: HGNSKHRWYAJRBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.53, ALogP 3.12, HBA 5, HBD 3, PSA 100.03, QED 0.42
Compound (SMILES): CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: CZDGBCPZABMRBF-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.69, ALogP 4.73, HBA 6, HBD 3, PSA 134.49, QED 0.31
Compound (SMILES): Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: ZRRJMTSVAONQLU-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 555.65, ALogP 4.48, HBA 6, HBD 2, PSA 118.28, QED 0.4
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: HQYAEMFSPZJINF-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 595.09, ALogP 4.62, HBA 6, HBD 2, PSA 108.47, QED 0.4
Compound (SMILES): CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: XGLKULBJMCIVFX-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 609.12, ALogP 4.88, HBA 6, HBD 2, PSA 108.47, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Cl)s1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: BSTBGGWHKDCILF-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 595.09, ALogP 5.22, HBA 6, HBD 2, PSA 108.47, QED 0.37
Compound (SMILES): CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCOCC1
InChIKey: KQPFUOSLSLREAQ-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 563.1, ALogP 2.96, HBA 7, HBD 2, PSA 117.7, QED 0.41
Compound (SMILES): CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: OQYJSEGEYSKAGD-UWJYYQICSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.13, ALogP 3.35, HBA 7, HBD 2, PSA 117.7, QED 0.4
Compound (SMILES): CCc1c(N2CCCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: MIMFPYZFIMECLR-HKUYNNGSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.16, ALogP 2.81, HBA 7, HBD 2, PSA 125.12, QED 0.46
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: YJNVYIQRUCUHIU-WMZOPIPTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.13, ALogP 2.41, HBA 7, HBD 2, PSA 125.12, QED 0.47
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: BFXKZYUODLSNBX-WMZOPIPTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 599.13, ALogP 1.65, HBA 8, HBD 2, PSA 134.35, QED 0.45
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cn1c(N2CCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: QVCOEHDVYXQCHW-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.39, ALogP 2.7, HBA 6, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2Cl)cc1=O
InChIKey: CMWCIFXTPIGFLD-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.84, ALogP 3.21, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1
InChIKey: VOVZNUCHHFBWEN-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 380.42, ALogP 2.87, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): COc1cnccc1-c1cc(=O)n(C)c(N2CCO[C@@H](c3ccc(F)cc3)C2)n1
InChIKey: JOVOBDGBZJQSCZ-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.42, ALogP 2.57, HBA 7, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccnc(Cl)c2)cc1=O
InChIKey: SUSPHLWNKWISEV-QGZVFWFLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.84, ALogP 3.21, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: NKUNFNVAHJNALA-QGZVFWFLSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: CGPNMZPDXHJVBV-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.4, ALogP 1.69, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1
InChIKey: RNVKAFMBGLDRGV-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1
InChIKey: JOPYOUMYBIOXDP-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: MRFZAIJGZOAMQT-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1ccccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: APYFNUWCBFFDDE-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: CDBWMFAEYVBQCU-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 397.41, ALogP 1.96, HBA 8, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: SCQXZOZCXYZWQX-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.45, ALogP 1.83, HBA 9, HBD 0, PSA 91.6, QED 0.63
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: FBYAMCXCCZZPAA-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.39, ALogP 1.83, HBA 8, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O
InChIKey: XNEOUNPCJJJHDF-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 401.83, ALogP 2.61, HBA 7, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: KFEKXXFPCURVGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 320.35, ALogP 2.14, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: INOJXUNPXDYZIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.41, ALogP 2.42, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C)c(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: MRSUEPXGFFTGJH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.53, ALogP 7.27, HBA 5, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: CEJDBSAMQOQPMD-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478.47, ALogP 6.65, HBA 5, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1
InChIKey: XTCGGRNUDKFRID-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.5, ALogP 6.96, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: GAVQYOLIJNDBBO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.46, ALogP 6.79, HBA 5, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): CCCc1cc(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1
InChIKey: FRGQCWMZTZPBRJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.56, ALogP 7.61, HBA 5, HBD 2, PSA 76.14, QED 0.25
Compound (SMILES): CCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: KSYOMFKYSRLDGS-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 506.53, ALogP 7.22, HBA 5, HBD 2, PSA 76.14, QED 0.28
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2cc(-c3ccc(OC(F)(F)F)cc3)ccn2)cc1
InChIKey: YCGZFWDBBDRLNZ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.49, ALogP 7.26, HBA 4, HBD 2, PSA 63.25, QED 0.31
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: BMKSKYFAQJWLPS-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 477.49, ALogP 7.26, HBA 4, HBD 2, PSA 63.25, QED 0.31
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: PCBUAQSVQWQAPU-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 546.47, ALogP 7.67, HBA 5, HBD 2, PSA 76.14, QED 0.24
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cccnc1
InChIKey: UAFDZVDQHZXIQL-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 409.49, ALogP 5.46, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1cnn(C)c1
InChIKey: QDMRXLJSXDYUDY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 412.5, ALogP 4.8, HBA 6, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccoc1
InChIKey: XCMPDVZAQSLJCQ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.47, ALogP 5.66, HBA 5, HBD 2, PSA 80.05, QED 0.45
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1C1CC1
InChIKey: GXQPSIZLNSOJMZ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.47, ALogP 5.28, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1C
InChIKey: DKZGVLCARCFPDP-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 151.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.43, ALogP 4.71, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1Cc1ccccc1
InChIKey: FTQAJUPQIMHTNT-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.53, ALogP 5.99, HBA 4, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): Cc1cnc(N(C)c2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: XIVGLIFGANYWTO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.53, ALogP 6.99, HBA 5, HBD 1, PSA 67.35, QED 0.31
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: YAAWKGXZQKNINY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.47, ALogP 6.65, HBA 5, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: QRRSSZMGQATLCF-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.47, ALogP 6.65, HBA 5, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): Cc1ccc(-c2cnn(C)c2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: NJEAXSBRSXUZLY-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.56, ALogP 7.06, HBA 7, HBD 2, PSA 93.96, QED 0.22
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: YKMMHHMQPMVYSR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 576.62, ALogP 6.09, HBA 7, HBD 2, PSA 82.62, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3cccc(CN4CCN(C)CC4)c3)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: WSSLFOBAFYKXGG-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 576.62, ALogP 6.09, HBA 7, HBD 2, PSA 82.62, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3CN3CCN(C)CC3)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: UDIIBJYQANEXKE-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 353.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 576.62, ALogP 6.09, HBA 7, HBD 2, PSA 82.62, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC(C)C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: WGYTUUQLHWUBBR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.43, ALogP 5.23, HBA 5, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCCCC3)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: GCLOLVKYSGLEKJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 470.5, ALogP 6.16, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): Cc1ccc(CN(C)Cc2ccccc2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ZKEUVZANLIVPOD-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 611.67, ALogP 8.29, HBA 6, HBD 2, PSA 79.38, QED 0.17
Compound (SMILES): Cc1ccc(CN(C)Cc2ccccc2)cc1NC(=O)c1ccc(Nc2ncc(C)c(C)n2)cc1
InChIKey: SFYPLSWPSMHSEJ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 465.6, ALogP 6.03, HBA 5, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C3CC3)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: LSPUHMHWMOGUHT-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.54, ALogP 7.53, HBA 5, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc3[nH]ncc3c2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: SUXNDHDEEQFXQA-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.35, ALogP 4.97, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Cc1cnc(Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: KWNMDOSFAGCWDL-IYBDPMFKSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.47, ALogP 5.1, HBA 7, HBD 1, PSA 72.4, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIKey: DYMWFFRVGYCZCP-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.5, ALogP 6.96, HBA 5, HBD 2, PSA 76.14, QED 0.3
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1
InChIKey: NSASUTPYNBBWSU-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in rat INS-1 cells assessed as glucose-stimulated insulin secretion
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 432.5, ALogP 2.67, HBA 7, HBD 2, PSA 131.25, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1
InChIKey: DTZWAELYQGJRJI-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase by G6PDH/NADP coupled assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.53, ALogP 3.06, HBA 7, HBD 2, PSA 131.25, QED 0.64
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1
InChIKey: AXBWQGYXJNMOEI-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase by G6PDH/NADP coupled assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 446.53, ALogP 3.06, HBA 7, HBD 2, PSA 131.25, QED 0.64
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1
InChIKey: HFXDKQDCOWWEDC-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase by G6PDH/NADP coupled assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.56, ALogP 3.45, HBA 7, HBD 2, PSA 131.25, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1
InChIKey: KAGKVRONFJTRGB-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase by G6PDH/NADP coupled assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 448.5, ALogP 1.91, HBA 8, HBD 2, PSA 140.48, QED 0.62
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1
InChIKey: BMHNAEAUCLFHMD-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase by G6PDH/NADP coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 2.3, HBA 8, HBD 2, PSA 140.48, QED 0.61
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)n1
InChIKey: VRRDLPKUJFIOCU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu:Tyr (4:1) as substrate after 60 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.39, ALogP 3.53, HBA 7, HBD 2, PSA 112.13, QED 0.5
Compound (SMILES): Cc1nc(CCc2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: KKYVRXLPMBWXMS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.3, ALogP 2.28, HBA 4, HBD 3, PSA 107.72, QED 0.78
Compound (SMILES): Cc1nc(/C=C/c2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: UXEIPHRTFRCYLJ-BQYQJAHWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.28, ALogP 2.66, HBA 4, HBD 3, PSA 107.72, QED 0.8
Compound (SMILES): COc1ccc(CCc2nc(C)c(O)c(C(=O)O)c2C(=O)O)cc1
InChIKey: CWFOFIFVKUHVGE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.32, ALogP 2.29, HBA 5, HBD 3, PSA 116.95, QED 0.74
Compound (SMILES): Cc1nc(CCc2ccc(C(=O)O)cc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: VJIHHWLYLHVKCJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 345.31, ALogP 1.98, HBA 5, HBD 4, PSA 145.02, QED 0.62
Compound (SMILES): Cc1nc(Cc2cccc3ccccc23)c(C(=O)O)c(C(=O)O)c1O
InChIKey: GWBXHPALJXVBSG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.33, ALogP 3.24, HBA 4, HBD 3, PSA 107.72, QED 0.67
Compound (SMILES): Cc1nc(CC(c2ccccc2)c2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: XGKYULQERWQZOR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.4, ALogP 3.87, HBA 4, HBD 3, PSA 107.72, QED 0.6
Compound (SMILES): Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: KBSPSFPUZOWENM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.37, ALogP 3.88, HBA 5, HBD 3, PSA 116.95, QED 0.59
Compound (SMILES): Cc1nc(CCc2cccc(Oc3ccccc3)c2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: HNVUMYGVMBZFFX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.39, ALogP 4.07, HBA 5, HBD 3, PSA 116.95, QED 0.55
Compound (SMILES): Cc1nc(-c2cccc(Oc3ccccc3)c2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: CDAIMRKZCYXGTE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.34, ALogP 3.95, HBA 5, HBD 3, PSA 116.95, QED 0.63
Compound (SMILES): Cc1nc(Cc2ccc(Oc3ccccc3)cc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: ITDYHRXXHMVPSV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.37, ALogP 3.88, HBA 5, HBD 3, PSA 116.95, QED 0.59
Compound (SMILES): Cc1nc(Cc2ccccc2Oc2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: SCFALBJIJMZSOU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.37, ALogP 3.88, HBA 5, HBD 3, PSA 116.95, QED 0.59
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: XSMLYQXUYICKBI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 316.27, ALogP 1.74, HBA 5, HBD 4, PSA 136.82, QED 0.67
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Oc3ccccc3)c2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: BJJOKXWELPHPFL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.37, ALogP 3.54, HBA 6, HBD 4, PSA 146.05, QED 0.48
Compound (SMILES): Cc1nc(Cc2cccc3ccccc23)c(/C=C/C(=O)O)c(C=O)c1O
InChIKey: WMQCLIDCYHPNTF-MDZDMXLPSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 347.37, ALogP 3.75, HBA 4, HBD 2, PSA 87.49, QED 0.54
Compound (SMILES): Cc1nc(Cc2cccc3ccccc23)c(CCC(=O)O)c(C=O)c1O
InChIKey: AUWOHRUFVOQPRJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.39, ALogP 3.67, HBA 4, HBD 2, PSA 87.49, QED 0.66
Compound (SMILES): Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(/C=C/C(=O)O)c(C=O)c1O
InChIKey: NRQMQLIOIVRYHC-ZHACJKMWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.41, ALogP 4.39, HBA 5, HBD 2, PSA 96.72, QED 0.46
Compound (SMILES): Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(CCC(=O)O)c(C=O)c1O
InChIKey: JFBRYAUUBAOZRW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.42, ALogP 4.31, HBA 5, HBD 2, PSA 96.72, QED 0.56
Compound (SMILES): Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(/C=C/C(=O)O)c(C(=O)O)c1O
InChIKey: MKNIXRHHAJLGLW-ZHACJKMWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.41, ALogP 4.27, HBA 5, HBD 3, PSA 116.95, QED 0.5
Compound (SMILES): Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(CCC(=O)O)c(C(=O)O)c1O
InChIKey: XICUGIVKIBHPFC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.42, ALogP 4.19, HBA 5, HBD 3, PSA 116.95, QED 0.51
Compound (SMILES): Cc1nc(Cc2cccc3ccccc23)c2c(c1O)C(O)OC2=O
InChIKey: IDPABNXMXCDFDX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 321.33, ALogP 3, HBA 5, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): Cc1nc(Cc2cccc(Oc3ccccc3)c2)c2c(c1O)C(O)OC2=O
InChIKey: QGOZCMVVOFYVGW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.37, ALogP 3.64, HBA 6, HBD 2, PSA 88.88, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: KIZQHZCIECZBKQ-JNSIGTBNSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 380.46, ALogP 2.22, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): CC(C(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1.[Br-]
InChIKey: LTVBTHZVRPMPHS-JZHUCNJQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 390.55, ALogP 3.42, HBA 5, HBD 0, PSA 38.83, QED 0.46
Compound (SMILES): COC(C(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1.[Br-]
InChIKey: AJPXFRLXXJVSNX-JZHUCNJQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.55, ALogP 3, HBA 6, HBD 0, PSA 48.06, QED 0.44
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: CXYRUNPLKGGUJF-ARFADGTLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: XDNVYVIYLBMMDL-QSPPWMIRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.37, ALogP 1.02, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: BCPQEEOHCQIZRI-GPCXMOOGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.4, ALogP 1.08, HBA 5, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(CO)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: SZWUZKLDNSNZQH-JZHUCNJQSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to wild type human M3 receptor expressed in HEK293T cells up to 24 hrs by radioligand displacement assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 406.55, ALogP 2.39, HBA 6, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIKey: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) in presence of 10 uM ATP incubated for 1 hr by Z'Lyte assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 459.51, ALogP 2.92, HBA 6, HBD 3, PSA 108.58, QED 0.49