lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C3CCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: KOODYCJETOSSTB-MKFDKLCLSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 5852 nM (pChEMBL 5.230000019073486)
Descriptors: MW 485.32, ALogP -0.73, HBA 11, HBD 6, PSA 223.89, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1C[C@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1O.[Na+].[Na+].[Na+]
InChIKey: FLBRVHHIVRRNJL-BEGKMLMKSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 558.37, ALogP -2.64, HBA 13, HBD 8, PSA 273.22, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1C[C@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: AWDASZHUUNMKJV-LJYFGRIRSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 648.5, ALogP -0.42, HBA 13, HBD 7, PSA 262.22, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: AWDASZHUUNMKJV-DLTLTIDKSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 648.5, ALogP -0.42, HBA 13, HBD 7, PSA 262.22, QED 0.14
Compound (SMILES): CC(=O)NC[C@@H]1C[C@@H](C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])C[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: MVKUBNHBCBBIDD-SZTHYHRVSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 662.53, ALogP -0.17, HBA 13, HBD 7, PSA 262.22, QED 0.14
Compound (SMILES): CC(=O)NC[C@@H]1CCC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(P(=O)([O-])[O-])[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]
InChIKey: URQOEXYFGCDCTI-JIASGISESA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 648.5, ALogP -0.42, HBA 13, HBD 7, PSA 262.22, QED 0.14
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(c3cccc(Oc4ccccc4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: SHDOSRBONQBOED-BUDIUXCMSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitrophenyl LacNAc as donar and acceptor by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 585.4, ALogP 1.25, HBA 12, HBD 6, PSA 233.12, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2)OC(C(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])=C[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: AUKRTEJKPBDVMA-WBLRXMGZSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 664.45, ALogP -1.73, HBA 15, HBD 8, PSA 291.68, QED 0.12
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc2cn[nH]c12
InChIKey: PHZSAXXRIDTPNJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2)cc2cn[nH]c12
InChIKey: ZNDWZFDTNKICTH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc2cn[nH]c12
InChIKey: BLXPQTMNYUXYSP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: YEEUURWABWXHDJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cc2cn[nH]c12
InChIKey: VBRIDOROBYYVSA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc2cn[nH]c12
InChIKey: MUXQLNFGXDGLJG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.56, HBA 4, HBD 1, PSA 78.53, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OCC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: IKLNWGFBOHSGIR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.51, ALogP 3.59, HBA 4, HBD 1, PSA 78.53, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)O[C@H](C)c2ccccc2)C3)cc2cn[nH]c12
InChIKey: QWYDQOKOJKECFO-GOSISDBHSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.52, ALogP 4.31, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)C)C3)CC2)cc2cn[nH]c12
InChIKey: PMRMLBMNKQFKNR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.48, ALogP 3.34, HBA 4, HBD 1, PSA 78.53, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OCC(C)(C)C)C3)CC2)cc2cn[nH]c12
InChIKey: DHJDJBCHPIKMML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.53, ALogP 3.98, HBA 4, HBD 1, PSA 78.53, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OCc4ccccc4)C3)CC2)cc2cn[nH]c12
InChIKey: QFGBIKWNMFNJFS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.52, ALogP 4.14, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2cn[nH]c12
InChIKey: JFJFSDOXASOCAD-LJQANCHMSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.55, ALogP 4.7, HBA 4, HBD 1, PSA 78.53, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2C)CN(C(=O)OC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: GWCIKWDAOJYGQQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3C)cc2cn[nH]c12
InChIKey: WRUILKJTHUVLGG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.51, ALogP 3.73, HBA 4, HBD 1, PSA 78.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2C)cc2cn[nH]c12
InChIKey: GVBCUWFZVPUNCH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.53, ALogP 4.12, HBA 4, HBD 1, PSA 78.53, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2C)C[C@H](C)N(C(=O)OCC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: FSHHIYCYKBYPLX-SGKRCEGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.59, ALogP 4.76, HBA 4, HBD 1, PSA 78.53, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2C)C[C@@H](C)N(C(=O)OCC(C)(C)C)C3)cc2cn[nH]c12
InChIKey: FSHHIYCYKBYPLX-JXHCQPQMSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.59, ALogP 4.76, HBA 4, HBD 1, PSA 78.53, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@H]3C)cc2cn[nH]c12
InChIKey: ZOGULHIZBGRKQX-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 1, PSA 78.53, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@@H]3C)cc2cn[nH]c12
InChIKey: ZOGULHIZBGRKQX-QGZVFWFLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 1, PSA 78.53, QED 0.77
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c2cc(C(=O)O)ccc21
InChIKey: YSBZGDGVVFFPES-WJOKGBTCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 622.72, ALogP 5.05, HBA 6, HBD 1, PSA 119.82, QED 0.39
Compound (SMILES): COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3C)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: ABMHXLCXDKBARY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 459.48, ALogP 3.49, HBA 7, HBD 0, PSA 82.25, QED 0.47
Compound (SMILES): COc1cn(-c2ccc3c(c2F)C2(CCC2)C(=O)N3C)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PXJULTZKFUMJOG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 471.49, ALogP 3.63, HBA 7, HBD 0, PSA 82.25, QED 0.45
Compound (SMILES): COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3C(C)C)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: OHKVHEWRJNEIFI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 487.54, ALogP 4.27, HBA 7, HBD 0, PSA 82.25, QED 0.42
Compound (SMILES): COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3C2CCC2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: FFESNEXZYDHJIT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 499.55, ALogP 4.41, HBA 7, HBD 0, PSA 82.25, QED 0.41
Compound (SMILES): COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: GKNWEXDLAOKVLQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 499.55, ALogP 4.27, HBA 7, HBD 0, PSA 82.25, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: FLNIJWNPHDTLRP-MECPWLEMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 502.95, ALogP 6.54, HBA 6, HBD 0, PSA 74.97, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: PPLUNNUWMSHUIH-CDITWBNYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 547.4, ALogP 6.65, HBA 6, HBD 0, PSA 74.97, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(Br)cc3oc2=O)cc1
InChIKey: VUIHXXXAELJOFV-RTYMFESYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.4, ALogP 6.65, HBA 6, HBD 0, PSA 74.97, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: AUSRXRBOLCJMLP-MECPWLEMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.4, ALogP 6.65, HBA 6, HBD 0, PSA 74.97, QED 0.11
Compound (SMILES): CCOc1cccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc12
InChIKey: PGMCBVIOJOAOPK-JDHQLRNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 512.56, ALogP 6.28, HBA 7, HBD 0, PSA 84.2, QED 0.11
Compound (SMILES): CCOc1ccc2cc(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)c(=O)oc2c1
InChIKey: OPBBATLHCQZDGD-NUFNZXCZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.56, ALogP 6.28, HBA 7, HBD 0, PSA 84.2, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3c(OC)cc(OC)cc3oc2=O)cc1
InChIKey: NWPRVYMWNXMATN-UXKPLKHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 528.56, ALogP 5.9, HBA 8, HBD 0, PSA 93.43, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIKey: ZFCCRSQXPGZKHK-CQYWEGEGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 577.43, ALogP 6.66, HBA 7, HBD 0, PSA 84.2, QED 0.1
Compound (SMILES): C=CCc1cc(OC)c2oc(=O)c(C(=O)/C=C/c3c(/C=C/c4ccc(OC)cc4)cc(OC)cc3OC)cc2c1
InChIKey: GALOGIBAXJCZAA-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 538.6, ALogP 6.62, HBA 7, HBD 0, PSA 84.2, QED 0.07
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(N(C)C)cc3oc2=O)cc1
InChIKey: COLOUXZRASNOPC-NUFNZXCZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 511.57, ALogP 5.95, HBA 7, HBD 0, PSA 78.21, QED 0.12
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3ccccc3)n2)CC1
InChIKey: CXROBZGYMKYSEG-BQYQJAHWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.38, ALogP 1.38, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): Cc1ccccc1/C=C/c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZQEJZLVFKQIUDZ-BQYQJAHWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.41, ALogP 1.68, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): Cc1cccc(/C=C/c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: DESJWCUTDLCKLL-VOTSOKGWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4R expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by TR-FRET immunoassay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.41, ALogP 1.68, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): Cc1ccc(/C=C/c2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIKey: FPZFLWDVGXPRQP-BQYQJAHWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 310.41, ALogP 1.68, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)cc1
InChIKey: LBNQZHATJOEXLN-STZFKDTASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 5.37, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(O)c1ccc(COc2cccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)c2)cc1
InChIKey: RPYTZTMQVABPDR-STZFKDTASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 5.37, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1)Nc1ccc(C(=O)O)cc1
InChIKey: FCFWTUVIVPUTSY-STZFKDTASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 4.81, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c(COc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)c1
InChIKey: XANRDXIWJCUKFA-MTJSOVHGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.53, ALogP 5.28, HBA 7, HBD 1, PSA 109.98, QED 0.21
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: NNFOYNUZIIPCSP-NDENLUEZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.54, ALogP 4.75, HBA 6, HBD 3, PSA 106.94, QED 0.28
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S
InChIKey: SBUUWMLPOCXDGC-HMAPJEAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 5.68, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: KZYVVGOTDDIOER-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 5.12, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: SYALXDPIEWWOEL-HMAPJEAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S
InChIKey: QLPXUPVIXOBYSH-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: BCMBEMVUWOEPBA-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 4.82, HBA 7, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1
InChIKey: YOBGGASSLIBDBB-BKUYFWCQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.53, ALogP 5.28, HBA 7, HBD 1, PSA 109.98, QED 0.21
Compound (SMILES): O=C(O)c1ccc(COc2cccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1
InChIKey: CWKMTGREICANGJ-BKUYFWCQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.53, ALogP 5.28, HBA 7, HBD 1, PSA 109.98, QED 0.21
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1)Nc1ccc(C(=O)O)cc1
InChIKey: PQZMVNSZOOBGOC-BKUYFWCQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.56, ALogP 4.72, HBA 8, HBD 2, PSA 139.08, QED 0.18
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c(COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)c1
InChIKey: OZOZREGYUXCMJJ-NHDPSOOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 537.53, ALogP 5.19, HBA 9, HBD 1, PSA 153.12, QED 0.18
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1O)c1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIKey: HBNBKPJONBCAHJ-UNOMPAQXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 521.53, ALogP 4.66, HBA 8, HBD 3, PSA 150.08, QED 0.14
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)c1
InChIKey: ZNQNAAWOJMNAQC-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 5.68, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)SC2=S)c1
InChIKey: HWSRCRHUGOWJSC-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 5.12, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1
InChIKey: NKXOWNIMUMDUSP-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 5.68, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1
InChIKey: HXWPDMXVVXCNPZ-IBGZPJMESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 383.54, ALogP 5.06, HBA 4, HBD 2, PSA 92.03, QED 0.32
Compound (SMILES): CCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1
InChIKey: SDLNUIQXHRTORQ-LBPRGKRZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.42, ALogP 3, HBA 4, HBD 2, PSA 92.03, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: ADKZEGGKCWTVKB-DEOSSOPVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.68, ALogP 7.01, HBA 4, HBD 2, PSA 92.03, QED 0.17
Compound (SMILES): CCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1
InChIKey: FUBFNQPRAMGOOH-INIZCTEOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.52, ALogP 4.56, HBA 4, HBD 2, PSA 92.03, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1
InChIKey: WMXGOQUVNNTKFB-FQEVSTJZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.63, ALogP 6.12, HBA 4, HBD 2, PSA 92.03, QED 0.2
Compound (SMILES): N=C(N)N1CCC[C@H]1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1
InChIKey: HBLLZRFRFRGEKI-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.49, ALogP 2.74, HBA 6, HBD 2, PSA 126.17, QED 0.49
Compound (SMILES): N=C(N)N1CCC[C@H]1c1nc(-c2ccc(I)cc2)no1
InChIKey: ORPRSRWPGDSJTC-JTQLQIEISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.19, ALogP 2.37, HBA 4, HBD 2, PSA 92.03, QED 0.47
Compound (SMILES): CCCCCCc1ccc(-c2noc([C@@H]3CCN3C(=N)N)n2)cc1
InChIKey: DSBGCXTVKWAZKO-HNNXBMFYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 3.5, HBA 4, HBD 2, PSA 92.03, QED 0.46