lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: SRHGFJLTLLJFOW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.48, ALogP 3.11, HBA 6, HBD 2, PSA 96.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: YWXXHUOLGWQVFB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.51, ALogP 4.26, HBA 5, HBD 2, PSA 87.2, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: VDMXZGKUBLMTCJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.5, ALogP 4.11, HBA 5, HBD 2, PSA 87.2, QED 0.42
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: ANNSJTYMIBLWBU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 450.45, ALogP 3.33, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): CNc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: XAIXRJONTNTVTN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.42, ALogP 3.31, HBA 5, HBD 3, PSA 95.99, QED 0.45
Compound (SMILES): Nc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: QOUGJGWGXPUNCS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.39, ALogP 2.85, HBA 5, HBD 3, PSA 109.98, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: UTBLBBLPNRMFHN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.43, ALogP 3.23, HBA 5, HBD 3, PSA 113.06, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: ZXLBVDAFXMZACQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.38, ALogP 3.27, HBA 4, HBD 2, PSA 83.96, QED 0.54
Compound (SMILES): N#Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: KBQPKERQLDEPSV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.39, ALogP 3.14, HBA 5, HBD 2, PSA 107.75, QED 0.52
Compound (SMILES): N#Cc1cccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)c1
InChIKey: LCGHEUJIUXAGKB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 432.39, ALogP 3.14, HBA 5, HBD 2, PSA 107.75, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: OOFWFQVVSBEFPM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 425.37, ALogP 3.41, HBA 4, HBD 2, PSA 83.96, QED 0.53
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: RWQXQRRRENGJOD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.36, ALogP 3.55, HBA 4, HBD 2, PSA 83.96, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: AUKNVLCWJNTENM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.37, ALogP 4.29, HBA 4, HBD 2, PSA 83.96, QED 0.43
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: RLOUNFJORIFCBI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.39, ALogP 2.97, HBA 5, HBD 3, PSA 121.26, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: CMWKSANSIUAXEH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 465.41, ALogP 2.9, HBA 5, HBD 3, PSA 121.26, QED 0.4
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: IHWICBGBVYNESR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.41, ALogP 3.47, HBA 5, HBD 2, PSA 101.03, QED 0.46
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: HLTNUUDVLLFYTN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.4, ALogP 2.37, HBA 5, HBD 3, PSA 127.05, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: PBETYHPNQLHSIY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.43, ALogP 2.63, HBA 5, HBD 3, PSA 113.06, QED 0.42
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: KSQCYRVHZWATJR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.51, ALogP 3.59, HBA 6, HBD 3, PSA 125.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: JNBFORLQLVKROC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 520.49, ALogP 2.74, HBA 6, HBD 2, PSA 113.5, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: PBSPWZJAIFKDCS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.47, ALogP 2.67, HBA 6, HBD 2, PSA 118.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: YRERLWRCJUXSBW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.46, ALogP 1.92, HBA 6, HBD 3, PSA 144.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: CDTFZNYFUGFINL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 569.57, ALogP 3.53, HBA 8, HBD 3, PSA 143.02, QED 0.27
Compound (SMILES): CSc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: GEZXVIRLKBPCAU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.47, ALogP 3.99, HBA 5, HBD 2, PSA 83.96, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: POVPLRALXCHZRF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 423.38, ALogP 2.97, HBA 5, HBD 3, PSA 104.19, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: PQUVOPJNQGPHAI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.4, ALogP 3.28, HBA 5, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: YPZRKHZFHQJVDJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 473.38, ALogP 3.87, HBA 5, HBD 2, PSA 93.19, QED 0.42
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: BXHIXGPLFQBFFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.4, ALogP 3.37, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIKey: RBCUCXILXJXLTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.83, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FSIWGHXVLYRBFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.41, ALogP 3.79, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DLDAZIVPAOLETE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIKey: LUHHARLTABWBTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.38, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)
Measurement: IC50 = 2908 nM (pChEMBL 5.539999961853027)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
InChIKey: XJGBDJOMWKAZJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 3740.5 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.39, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 2.081 nM (pChEMBL 8.680000305175781)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: VPUGSHLBERYQGC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.5, ALogP 3.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl
InChIKey: DOYSAAFZVDAQAN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 12981.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1.Cl
InChIKey: MONYSEUXOGIOOS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 628.76, ALogP 4.56, HBA 9, HBD 3, PSA 139.87, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)ccc2[nH]1.Cl
InChIKey: LIRNSPSAYSNIME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.43, ALogP 4.88, HBA 6, HBD 5, PSA 154.67, QED 0.27
Compound (SMILES): Cl.c1ccc(Cc2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIKey: FNFDRKGPSWNLTB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 351.41, ALogP 4.84, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cl.[O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)c(Cl)c5)c4c3)o2)CC1
InChIKey: SQRHHRZDUXEKBV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 14565.9 nM (pChEMBL 4.840000152587891)
Descriptors: MW 559.09, ALogP 6.43, HBA 7, HBD 1, PSA 86.48, QED 0.22
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1.Cl.O
InChIKey: UUHBCVPHICUOOF-HIKCQHJYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 14565.9 nM (pChEMBL 4.840000152587891)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1Cl)c1cc(Cl)cc(Cl)c1
InChIKey: IWGZEKUPSFRPRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cncs2)c(Cl)c1)c1ccccn1
InChIKey: ANIACALCXMZPED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 358.81, ALogP 3.7, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2nccs2)c(Cl)c1)c1ccccn1
InChIKey: NRPKYBDEADBVNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.81, ALogP 3.7, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccccn1
InChIKey: WPLQVOUZACIKEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.82, ALogP 4.3, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cn1c(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2Cl)cc2ccccc21
InChIKey: ZXTBBQGJJBRESR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 404.86, ALogP 4.73, HBA 4, HBD 2, PSA 76.02, QED 0.52
Compound (SMILES): CO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H](OC)[C@H]5NS(=O)(=O)[O-])[C@H](OC)[C@H]4OC)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@@H](OC)[C@@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UFKQTIJNHAPVKA-ACPDZBGRSA-D
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin generation was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1593.42
Compound (SMILES): Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+]
InChIKey: VLNWYJFCKRYEJA-QIKYXUGXSA-L
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: MWNVVXNYGOUFQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 369.52, ALogP 2.18, HBA 6, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): Brc1ccccc1-c1cnn[nH]1
InChIKey: FMNFGAAZKHHVAD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human HEK293 cells assessed as N-formylkynurenine level after 5 hrs by spectrophotometric analysis
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Clc1ccccc1-c1cnn[nH]1
InChIKey: PINMMJBKQZJEDY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant indoleamine-2,3-dioxygenase expressed in Escherichia coli BL21 using L-tryptophan as substrate by Dixon plot analysis
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Fc1ccc(-c2cnn[nH]2)cc1
InChIKey: KYQRWVUQWNZHFU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.16, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl
InChIKey: WUMPZIJNRFMPNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl
InChIKey: GMNFDNPPNBCUPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 451.79, ALogP 5.99, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(Cl)ccc1Cl
InChIKey: DAFUONAVRQGMOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 563.1, ALogP 7.82, HBA 4, HBD 1, PSA 51.85, QED 0.27
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(Cl)ccc1Cl
InChIKey: SYHZPKNXHWXRFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.23, ALogP 6.65, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cc2c(c1)CCCC2
InChIKey: USOYXZSGLUUHML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.3, ALogP 7.39, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cc2c(c1)CCCC2
InChIKey: RGVXRJTZMMLVNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 376.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.43, ALogP 6.22, HBA 4, HBD 1, PSA 51.85, QED 0.49
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: SYIJFCBTSQTYOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 454.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 508.24, ALogP 6.77, HBA 4, HBD 1, PSA 51.85, QED 0.31
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: QKUHMOGTXTVVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.37, ALogP 5.59, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: HBHMIKJVZYVGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 536.29, ALogP 7.39, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: IPHISVXLTQERTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 753.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.42, ALogP 6.21, HBA 4, HBD 1, PSA 51.85, QED 0.49
Compound (SMILES): CCc1ccc(CC)n1-c1c(C)c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: VMWZOMOQEMJIMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.32, ALogP 7.64, HBA 4, HBD 1, PSA 51.85, QED 0.26
Compound (SMILES): CCc1ccc(CC)n1-c1c(C)c(C(=O)NC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: IMUXNARHYOHMGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 409.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.45, ALogP 6.47, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: VRWLAMGTOMOJCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: JIHHGCFQVZKHGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.79, ALogP 5.99, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(Cl)ccc1Cl
InChIKey: DVZJMJCHBXKHCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 161.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 563.1, ALogP 7.82, HBA 4, HBD 1, PSA 51.85, QED 0.27
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(Cl)ccc1Cl
InChIKey: QLAQPJYGXQIMQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.23, ALogP 6.65, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: PHPXNMDZABDTFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 508.24, ALogP 6.77, HBA 4, HBD 1, PSA 51.85, QED 0.31
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: TZCLFKYOYFCIEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 431.37, ALogP 5.59, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: MHEYMSXHCJXKMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 536.29, ALogP 7.39, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(CCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIKey: CYNMIJGMQQSUDT-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]-apamin from cloned SK3 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.62, ALogP 6.06, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(CCCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIKey: XCCNMOYXLAELDP-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]-apamin from cloned SK3 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 426.65, ALogP 6.45, HBA 0, HBD 0, PSA 7.76, QED 0.24
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(CCCCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIKey: FSXJKPBKKXVEDR-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]-apamin from cloned SK3 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.68, ALogP 6.84, HBA 0, HBD 0, PSA 7.76, QED 0.21
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-]
InChIKey: WKAAVKFFODUYEE-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]-apamin from cloned SK3 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.69, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(Cc3ccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)cc3)c12.[I-].[I-]
InChIKey: VOBMYHJAIONKSU-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]-apamin from cloned SK3 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.69, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: OZVPGEANKQFCHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor expressed in HEK cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 459.42, ALogP 6.21, HBA 4, HBD 1, PSA 51.85, QED 0.49
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1cccc(Cl)c1
InChIKey: UPKKGUNTBCHAHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.77, ALogP 3.55, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccc(O)cc2)cc1
InChIKey: DQTYINWWUYSCPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 4.22, HBA 5, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccccn2)C1c1cccc(Cl)c1
InChIKey: XEKDOGCUYYQMOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.75, ALogP 2.94, HBA 4, HBD 1, PSA 70.5, QED 0.88
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccn3)C2c2cccc(Cl)c2)cc1
InChIKey: FSISZZUTXBKRHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.91, ALogP 4.56, HBA 5, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIKey: VCYCTDWTLLDWQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.47, ALogP 4.52, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: RVXOMPOZQSKCQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.39, ALogP 4.38, HBA 5, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1
InChIKey: QMLSLGHJGNXMSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.4, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2=O
InChIKey: YOVGURDWRKRWGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2cn(Cc3ccccc3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DFYJCRFQTFRQQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy resorufin
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.32, ALogP 5.83, HBA 3, HBD 1, PSA 43.84, QED 0.47
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2
InChIKey: SVXNNKHVIMXUBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.34, ALogP 5.34, HBA 3, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccccc1)C2=O
InChIKey: QOGSEZRHWWWULE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: JSBRNGDYGFBUPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1cccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)c1
InChIKey: SYMDFDAHENEOLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: CTVCNKIVQXSUSH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: PDUFNCGWCMHSHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(Cl)cc1)C2=O
InChIKey: ZFPIDBLQXYWDHM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.74, ALogP 5.64, HBA 3, HBD 1, PSA 59.22, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1Oc1cc(C(F)(F)F)ccc1CC2)c1ccc(C(=O)O)cc1
InChIKey: FZDUOAZRUHOKLU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3cc(C(F)(F)F)ccc3CC4)CC2)cc1
InChIKey: ZZWKLNCVLKMDID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.44, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1Oc1ccc(C(F)(F)F)cc1CC2)c1ccc(C(=O)O)cc1
InChIKey: HJIUSIWRPBXBTB-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3ccc(C(F)(F)F)cc3CC4)CC2)cc1
InChIKey: KJOLQGVJRKMIIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.44, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Cc1ccc([C@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells pretreated for 10 mins measured after 3 hrs by scintillation counting
Measurement: Ki = 242.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1ccc([C@@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells pretreated for 10 mins measured after 3 hrs by scintillation counting
Measurement: Ki = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccccc1
InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.35, ALogP 3.17, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O
InChIKey: FKVLYYNFSQERBB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2313 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.28, ALogP 5.12, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(C#N)cc1)C2=O
InChIKey: VPGYQTGJKYIUMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 423.3, ALogP 4.85, HBA 4, HBD 1, PSA 83.01, QED 0.65
Compound (SMILES): CSc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: QTLDSTDJXWDBOP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 444.39, ALogP 5.7, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CNC2=O
InChIKey: CVARTXOKUSBAQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.2, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(C)C2=O
InChIKey: MPQHCJTZWVZDFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.22, ALogP 3.41, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)O)C2=O
InChIKey: CLVFBWMMCGAYBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CCO)C2=O
InChIKey: QUDCMYBYHAHRMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 366.25, ALogP 2.77, HBA 4, HBD 2, PSA 79.45, QED 0.87
Compound (SMILES): COCCN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: CLNAIMPDNPYUGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86