lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)CO)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: KCCHSZZXJXIDAP-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 571.53, ALogP 3.62, HBA 8, HBD 2, PSA 116.55, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: TUSRJRXMLKYQTI-QQNWGBJXSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Degradation promoting activity of FLAG tagged cIAP1 expressed in human HT1080 cells after 3 hrs by Western blotting analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 584.74, ALogP 2.19, HBA 8, HBD 4, PSA 151.06, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCCNS(=O)(=O)c1cccc2c(N=[N+]=[N-])cccc12
InChIKey: PHBGCQYYFQWIRN-CWDLOFLHSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Degradation promoting activity of FLAG tagged cIAP1 expressed in human HT1080 cells after 3 hrs by Western blotting analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 582.68, ALogP 3.06, HBA 8, HBD 4, PSA 196.58, QED 0.07
Compound (SMILES): O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: BXHXLZHBDIEPER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 468.89, ALogP 4.11, HBA 6, HBD 0, PSA 76.05, QED 0.58
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SVHKZTWQMXJLAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 504.85, ALogP 5.2, HBA 5, HBD 2, PSA 84.14, QED 0.48
Compound (SMILES): O=C(O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: NSXNTASTGRAOHP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 221.19, ALogP 2.11, HBA 3, HBD 1, PSA 63.33, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: DYKKTQJWQWWKPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.54, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: VNZGWPVLIRALKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.55, ALogP 2.57, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(C)(C)n1ncc(OCc2ccc(COCCF)cc2)c(Cl)c1=O
InChIKey: RMXZKEPDYBTFOS-UHFFFAOYSA-N
Target: NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P25708
Assay: Submitochondrial Particle Assay: The procedure for determining catalytic activity of submitochondrial particles was adapted from Satoh et al. (e.g., see Satoh T, Miyoshi H, Sakamoto K, Iwamura H. Comparison of the inhibitory action of synthetic capsaicin analogues with various NADH-ubiquinone oxidoreductases. Biochim Biophys Acta. 1996, 1273, 21-30). NADH-DB reductase activity was measured using a stirred cuvette in a spectrophotometer (Hewlett-Packard, Houston Tex.) at 37° C., as the rate of NADH oxidation at 340 nm (ε=5.4 mM−1×cm−1) for 120 seconds. The final volume of the reaction was 2.5 mL, containing 50 mM K2HPO4 (pH 7.4), 0.4 μM Antimycin A, and 2 mM potassium cyanide. The final SMP concentration was 45 μg/mL. The enzyme reaction was initiated by the addition of 100 μM decyl ubiquinone and 50 μM NADH. Inhibitors at varying concentrations were pre-incubated with the reaction mixture containing SMPs for 4 min prior to initiation of the reaction. The IC50 value was determined as the concentration of the inhibitor required for 50% inhibition of the NADH oxidation. The IC50 value was calculated using GraphPad Prism Version 4 (GraphPad, San Diego, Calif.).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.84, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): C(#Cc1cccc2ccccc12)c1cccc(Cc2c[nH]cn2)c1
InChIKey: HBAUWQWDRYUNGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.38, ALogP 4.55, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCCC#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: JAPGJDHRYBFKBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 224.31, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CC1(C)COC(c2ccc(Cc3c[nH]cn3)cc2)=N1
InChIKey: NSUJUQRJDQTZEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.32, ALogP 2.56, HBA 3, HBD 1, PSA 50.27, QED 0.92
Compound (SMILES): N#Cc1ccc(Cc2c[nH]cn2)cc1
InChIKey: HLITWGOISFFJMV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 183.21, ALogP 1.87, HBA 2, HBD 1, PSA 52.47, QED 0.77
Compound (SMILES): Brc1ccc(Cc2c[nH]cn2)cc1
InChIKey: WXUFCVQAMIUJMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 237.1, ALogP 2.76, HBA 1, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): CC(C)(C)C#Cc1ccc(Cc2c[nH]cn2)cc1
InChIKey: PETGCFNKMVDZAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 238.33, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Nc1cc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)ccc1C(O)CO
InChIKey: JYXHXABINRVBSR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 5, PSA 111.37, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BTLBOZYNWCWYHS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.76, ALogP 2.49, HBA 4, HBD 4, PSA 98.24, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(O)CO)nc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: GFYOSCHAHROFSJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.76, ALogP 2.49, HBA 4, HBD 4, PSA 98.24, QED 0.59
Compound (SMILES): O=C(Nc1cnc(C(O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HQUHIFJYWDRNKH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.75, ALogP 1.89, HBA 5, HBD 4, PSA 111.13, QED 0.58
Compound (SMILES): O=C(Nc1nc(C(O)CO)cs1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NHRCUMOGCMNBTH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.79, ALogP 2.56, HBA 5, HBD 4, PSA 98.24, QED 0.59
Compound (SMILES): O=C(Nc1ncc(C(O)CO)s1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AWVRUCLGOTXZJA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.79, ALogP 2.56, HBA 5, HBD 4, PSA 98.24, QED 0.59
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HSVNFDUPXHVBSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NQHSJELQQVWZJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UYAYFLIYMDGFPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QWPFWVRPEFMTNO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2cccc(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QIZUXQUFXCPBPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCO2)c2ccccc21)C(N)=O
InChIKey: CATXKTUUSUDLHR-WPZCJLIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.44, ALogP 1.44, HBA 6, HBD 2, PSA 108.35, QED 0.84
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCCC2)c2ccccc21)C(N)=O
InChIKey: NMGBMHBHEYCUAA-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.48, ALogP 1.36, HBA 6, HBD 2, PSA 102.36, QED 0.81
Compound (SMILES): CN(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: FJXXLYMEOSLYDS-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.45, ALogP 0.82, HBA 6, HBD 2, PSA 102.36, QED 0.82
Compound (SMILES): CC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: OHSUGNFHIZEZPW-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.46, ALogP 2.31, HBA 5, HBD 2, PSA 99.12, QED 0.86
Compound (SMILES): NCC(=O)OCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: SYBXHLIANYBTCO-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 570.54, ALogP 3.59, HBA 8, HBD 2, PSA 122.34, QED 0.23
Compound (SMILES): CCOC(=O)CNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: CGMLBVPTUVDZPK-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.6, ALogP 4.24, HBA 8, HBD 2, PSA 108.35, QED 0.2
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: VNZZTXDBRSOFHQ-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 4.18, HBA 7, HBD 2, PSA 116.55, QED 0.28
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CSCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: NRLWTIIVKXPCSZ-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 587.6, ALogP 4.9, HBA 7, HBD 2, PSA 107.32, QED 0.26
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3Cl)n2)CC1
InChIKey: LBSVPCDUTCINIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 488.39, ALogP 4.69, HBA 5, HBD 2, PSA 84.14, QED 0.53
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n2)CC1
InChIKey: USZBOFHHUIVKCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 470.4, ALogP 4.55, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(OCC)cc3)c(-c3ccccc3Cl)n2)CC1
InChIKey: UAJXPPBANFJHRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 14.96 nM (pChEMBL 7.829999923706055)
Descriptors: MW 480.01, ALogP 4.3, HBA 6, HBD 2, PSA 93.37, QED 0.5
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(OCC)cc3)c(-c3ccc(OCC)cc3)n2)CC1
InChIKey: MXYAUZSZXRTBLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 489.62, ALogP 4.04, HBA 7, HBD 2, PSA 102.6, QED 0.44
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)o1
InChIKey: VTLYSVKHSBKBNC-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human DDO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 180.97, ALogP 2.28, HBA 2, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human DDO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1ccc[nH]1
InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 111.1, ALogP 0.71, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)c1cc2ocnc2[nH]1
InChIKey: MIZFEOBWVJHCNL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 152.11, ALogP 0.85, HBA 3, HBD 2, PSA 79.12, QED 0.63
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): O=C(O)c1cc2scnc2[nH]1
InChIKey: LUMJVOCXIGRWEH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 168.18, ALogP 1.32, HBA 3, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)c1cc2ccsc2[nH]1
InChIKey: SEPXFZLYPWFMSY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): O=C(O)c1cc2ncsc2[nH]1
InChIKey: LDFOPBTWMRPREB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 4204 nM (pChEMBL 5.380000114440918)
Descriptors: MW 168.18, ALogP 1.32, HBA 3, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)c1cc2[nH]ncc2[nH]1
InChIKey: JESHBAKAUQDDRC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 151.12, ALogP 0.59, HBA 2, HBD 3, PSA 81.77, QED 0.56
Compound (SMILES): O=C(O)c1cc2occ(Cl)c2[nH]1
InChIKey: HDPBBBQTCSOYSB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 185.57, ALogP 2.11, HBA 2, HBD 2, PSA 66.23, QED 0.72
Compound (SMILES): Nc1ccc(Cc2c[nH]cn2)cc1
InChIKey: LKKISAMEUBGGRO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 173.22, ALogP 1.58, HBA 2, HBD 2, PSA 54.7, QED 0.68
Compound (SMILES): CC1CC(C)(C)N=C(c2cccc(Cc3c[nH]cn3)c2)O1
InChIKey: APQJKSFOISLQFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at guinea pig histamine H3 receptor assessed as inhibition of electrically induced twitch contraction
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.38, ALogP 3.33, HBA 3, HBD 1, PSA 50.27, QED 0.94
Compound (SMILES): c1cc(Cc2c[nH]cn2)cc(C2=NC3(CCCC3)CO2)c1
InChIKey: LJRAXUNIHUDNOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.36, ALogP 3.09, HBA 3, HBD 1, PSA 50.27, QED 0.94
Compound (SMILES): c1cc(Cc2c[nH]cn2)cc(C2=NCC3(CCCCC3)O2)c1
InChIKey: WGOGUPXRBGGTQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 295.39, ALogP 3.48, HBA 3, HBD 1, PSA 50.27, QED 0.94
Compound (SMILES): c1cc(Cc2c[nH]cn2)cc(C2=NC(CC3CCCCC3)CO2)c1
InChIKey: MWHGHYXTLRCVSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.44, ALogP 4.12, HBA 3, HBD 1, PSA 50.27, QED 0.9
Compound (SMILES): c1ccc(C[C@@H]2COC(c3cccc(Cc4c[nH]cn4)c3)=N2)cc1
InChIKey: CMXALEKLGZDBSD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at guinea pig histamine H3 receptor assessed as inhibition of electrically induced twitch contraction
Measurement: Kd = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.39, ALogP 3.39, HBA 3, HBD 1, PSA 50.27, QED 0.78
Compound (SMILES): CCCCCCC(=O)NNc1ccccc1C
InChIKey: YHCZXYOUQUJSAY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 234.34, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Cc1ccccc1NNC(=O)CCC(C)C
InChIKey: JVDABQIKZNAORT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 220.32, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cc1ccccc1NNC(=O)C1CCCCC1
InChIKey: VDPHFPMYRKQGJS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 232.33, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccccc1NNC(=O)C1(C)CCCCC1
InChIKey: JWCPNGHLMPZESN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 246.35, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccccc1NNC(=O)CC1CCCCC1
InChIKey: ZCGFCSJOZIHFKU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 246.35, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccccc1NNC(=O)C1CCCCCC1
InChIKey: VOFZFMCNZAIKCO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 246.35, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1ccccc1NNC(=O)C1(c2ccccc2)CCCC1
InChIKey: BOGLLVRKDUUUDG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 294.4, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: BTXMBHFNWIETNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UQVNBHWADMNPJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(I)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CCIVUCGOJMDSLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.72, ALogP 5.21, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: BIRQMROLZMWVQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.85, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: ZVHDYQKHKNEHDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.85, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIKey: KURKEOISCSRDFI-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.47, ALogP 0.8, HBA 7, HBD 3, PSA 128.58, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIKey: HTUSIRLLEGBZGH-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.49, ALogP 1.19, HBA 7, HBD 3, PSA 128.58, QED 0.67
Compound (SMILES): CC(C)(O)Cn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: VFEXIBDWVDEXRE-CYBMUJFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 362.43, ALogP 1.03, HBA 6, HBD 3, PSA 119.35, QED 0.75
Compound (SMILES): CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GGNIFXBIJCNXCT-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 3, PSA 119.35, QED 0.73
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KMXBOSHQPUWBNW-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 535.44, ALogP 1.86, HBA 6, HBD 4, PSA 141.67, QED 0.23
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CNCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: BDBGKADVAYPDNK-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 570.54, ALogP 3.76, HBA 7, HBD 3, PSA 119.35, QED 0.25
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CNCCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: YPZFFAQSKANNPU-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 584.57, ALogP 4.15, HBA 7, HBD 3, PSA 119.35, QED 0.18
Compound (SMILES): COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: FDMBTLJSOVSBHD-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 631.6, ALogP 5.32, HBA 8, HBD 1, PSA 91.56, QED 0.13
Compound (SMILES): COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: ZOMSEVOHXDVESY-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 618.03, ALogP 5.82, HBA 7, HBD 1, PSA 82.33, QED 0.13
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: DEOLAXKUWDBBIS-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 567.56, ALogP 4.35, HBA 7, HBD 2, PSA 102.56, QED 0.25
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: JELUMXNSIYVRCU-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 627.67, ALogP 3.61, HBA 9, HBD 2, PSA 136.7, QED 0.21
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: WXJLFSUTNCMCGA-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604, ALogP 5.73, HBA 6, HBD 2, PSA 93.33, QED 0.17
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: JULWIPZNVYARKY-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 553.99, ALogP 4.85, HBA 6, HBD 2, PSA 93.33, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
InChIKey: KUOHOWIMYSEGDM-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 614.1, ALogP 4.12, HBA 8, HBD 2, PSA 127.47, QED 0.23
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)n2)CC1
InChIKey: WISKPMADFGRBHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 32.33 nM (pChEMBL 7.489999771118164)
Descriptors: MW 460.97, ALogP 3.77, HBA 6, HBD 2, PSA 107.93, QED 0.58
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccncc3)n2)CC1
InChIKey: IHQAQRHTEQQEAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 436.95, ALogP 3.29, HBA 6, HBD 2, PSA 97.03, QED 0.61
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccnc(Cl)c3)n2)CC1
InChIKey: SQNFNQMIUOAVRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 471.39, ALogP 3.95, HBA 6, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)CC1
InChIKey: GEXXWFJVTORBID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 504.94, ALogP 4.31, HBA 6, HBD 2, PSA 97.03, QED 0.49
Compound (SMILES): O=C(OC1CC2CC3CC(C1)N2CC3O)c1c[nH]c2ccccc12
InChIKey: MLWGAEVSWJXOQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.4, ALogP 2.31, HBA 4, HBD 2, PSA 65.56, QED 0.83
Compound (SMILES): O=C(O)c1cc2oc(Cl)cc2[nH]1
InChIKey: AFEBFEJAYWJLIR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 185.57, ALogP 2.11, HBA 2, HBD 2, PSA 66.23, QED 0.72
Compound (SMILES): O=C(O)c1cc2occ(CO)c2[nH]1
InChIKey: KUYFPJWLZXCSOC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 181.15, ALogP 0.95, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): Cc1oc2cc(C(=O)O)[nH]c2c1C
InChIKey: GLXWNFBYRBJQAP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 179.17, ALogP 2.08, HBA 2, HBD 2, PSA 66.23, QED 0.7
Compound (SMILES): O=C(O)c1cc2sc(Cl)cc2[nH]1
InChIKey: OWJRYNILRVVVFK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 201.63, ALogP 2.58, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): N#Cc1csc2cc(C(=O)O)[nH]c12
InChIKey: ZNRHGXYWWLTGFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 192.2, ALogP 1.8, HBA 3, HBD 2, PSA 76.88, QED 0.72
Compound (SMILES): O=C(O)c1cc2oc(-c3ccccc3)cc2[nH]1
InChIKey: YBXIFUGEUZCJFX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 227.22, ALogP 3.13, HBA 2, HBD 2, PSA 66.23, QED 0.71
Compound (SMILES): O=C(O)c1cc2oc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: QDCKIJCFTKFENH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.66, ALogP 3.78, HBA 2, HBD 2, PSA 66.23, QED 0.74
Compound (SMILES): O=C(O)c1cc2oc(-c3cccc(Cl)c3)cc2[nH]1
InChIKey: ZWGJMHCYXQNKQV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.66, ALogP 3.78, HBA 2, HBD 2, PSA 66.23, QED 0.74
Compound (SMILES): O=C(O)c1cc2oc(-c3ccc(Cl)cc3Cl)cc2[nH]1
InChIKey: MGUJDUGBCUOVLD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.11, ALogP 4.43, HBA 2, HBD 2, PSA 66.23, QED 0.73
Compound (SMILES): COC1=C2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3)C[C@H](O)[C@@H]1O
InChIKey: MFKPWBJXKCSPGK-KNORBDTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 333.38, ALogP 0.58, HBA 6, HBD 4, PSA 91.18, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): CC1(C)CN=C(c2cccc(Cc3c[nH]cn3)c2)OC1
InChIKey: ZPBNADIRZNHTBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.35, ALogP 2.8, HBA 3, HBD 1, PSA 50.27, QED 0.93
Compound (SMILES): Cc1ccccc1NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XWKRTWGGNRLZHX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 284.4, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: REZRVVVEDXZWFQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 300.4, ALogP 3.35, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Cc1ccc(C)c(NNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: HZJBKOWNWLUHSK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NNc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: MJLKCZVOIRTXLZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.38, ALogP 3.35, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NNc1ccccc1F)C12CC3CC(CC(C3)C1)C2
InChIKey: JCMMKGPHKRDZLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.37, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(NNc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: MISBJSARBJEMTI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 288.37, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WXIOFSFWRFRIPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.72, ALogP 5.91, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(O)c(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IHADCYYSVVNWIT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.82, ALogP 4.45, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1F
InChIKey: VMIACAXLJCXOQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.84, ALogP 4.75, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): Cn1c(-c2ccc(OC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UPOIRNUSRYYGME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.89, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UXOKGMBZBAXMDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1
InChIKey: YVDDNQUHTODDIP-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 651.24, ALogP 1.03, HBA 6, HBD 4, PSA 141.67, QED 0.19
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LJLSVOSAAMOXNZ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 535.44, ALogP 1.86, HBA 6, HBD 4, PSA 141.67, QED 0.23
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HKDOGDQOXPWJEG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.43, ALogP 0.1, HBA 6, HBD 4, PSA 141.67, QED 0.34
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: IOKFKKPJNRYPSH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 557.24, ALogP 1.34, HBA 6, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: WBWFDDZAXKMHEG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.45, ALogP -0.18, HBA 6, HBD 4, PSA 141.67, QED 0.36
Compound (SMILES): CCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1
InChIKey: YSPBHPREQBXDKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.89, ALogP 3.53, HBA 6, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: XMANBWUPAXKMFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 475.9, ALogP 4.98, HBA 5, HBD 1, PSA 71.01, QED 0.58
Compound (SMILES): CCC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: XMFBNWUMFLMSQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.93, ALogP 5.37, HBA 5, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): CC(C)C(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: AWWGUVKCDIOPIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 503.96, ALogP 5.62, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): O=C(O)c1cc2occ(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZVGJXKACPSDECZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.66, ALogP 3.78, HBA 2, HBD 2, PSA 66.23, QED 0.74
Compound (SMILES): O=C(O)c1cc2occ(-c3cccc(Cl)c3)c2[nH]1
InChIKey: LMWRGFMERKWZLA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.66, ALogP 3.78, HBA 2, HBD 2, PSA 66.23, QED 0.74
Compound (SMILES): O=C(O)c1cc2occ(-c3cccnc3)c2[nH]1
InChIKey: BEQMEFJYIFFXFO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 228.21, ALogP 2.52, HBA 3, HBD 2, PSA 79.12, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8