lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIKey: BQVQEXPJBUKTFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 451.57, ALogP 6.07, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4cc(CN5CCCC5)cnc4c3C)cc2)cc1
InChIKey: NLAHHDDTQFVMAG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.57, ALogP 6.37, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: MCELKHDTMQZQBB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 455.99, ALogP 6.71, HBA 3, HBD 1, PSA 45.23, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human recombinant H1 receptor
Measurement: Ki = 7055 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([18F])cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-VWYWBXTJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=C1c2ccc(-n3cnc4ccccc43)cc2CCN1CCN1CCCC1
InChIKey: BTHDBDIXZQYFMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 360.46, ALogP 3.12, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): O=C1c2ccc(-c3ccccc3)cc2CCN1CCN1CCCC1
InChIKey: GSAGTJUQXZNCBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 320.44, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C1c2ccc(-c3ccccc3F)cc2CCN1CCN1CCCC1
InChIKey: LOXZVEKDMPWGAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.43, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3cccc(F)c3)cc2CCN1CCN1CCCC1
InChIKey: WLSIIBHMNYNDNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 338.43, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCC1
InChIKey: GHRKTWSYAPPZEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.43, ALogP 3.59, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c1
InChIKey: GAWGFYBLRGTQOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 345.45, ALogP 3.32, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: UQIRATJNZOMMRO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 345.45, ALogP 3.32, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): O=C1c2ccc(-c3cccc(C(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIKey: YGDXRYIZHALWOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 388.43, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIKey: IZGHSNVQGBODFP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 388.43, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2ccc(-c3cccc(OC(F)(F)F)c3)cc2CCN1CCN1CCCC1
InChIKey: YFURTEYAEPSLFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.43, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCN1CCN1CCCC1
InChIKey: UZARNTGJNZJLMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 404.43, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3F)cc2CCN1CCN1CCCC1
InChIKey: GIHJOOARQXFDOP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 356.42, ALogP 3.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3ccc(F)c(F)c3)cc2CCN1CCN1CCCC1
InChIKey: GYCYFTUXIPKESF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 356.42, ALogP 3.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3cc(F)cc(F)c3)cc2CCN1CCN1CCCC1
InChIKey: VYWPYDHJBNEPBP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.42, ALogP 3.73, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCC2)C3=O)cc1
InChIKey: XVSGKDREUJXSJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCCC2)C3=O)cc1
InChIKey: DHFMLRJPFZHXON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.5, ALogP 4.1, HBA 3, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCCC1
InChIKey: AEHCJYWMDQUABD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.45, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCCCC1
InChIKey: ULDQVOFOHYQSEB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.48, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O
InChIKey: PESOUNLSPHQJGL-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from rat H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.45, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(F)cc3)ccc2C1=O
InChIKey: PESOUNLSPHQJGL-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 352.45, ALogP 3.98, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIKey: TXFFWCPTQAOPNJ-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O
InChIKey: TXFFWCPTQAOPNJ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2c(cccc2-c2ccc(C#N)cc2)C1=O
InChIKey: GEKDFQFAAHBUSW-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O
InChIKey: RBKYCZCNVBZBJX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 359.47, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): O=C(Nc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: QOBYSHGNHOAFGH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 502.66, ALogP 4.41, HBA 4, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OC2CCCCC2)CC1
InChIKey: RVBNPYRCUIBUGA-HDSYQONKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.57, ALogP 4.91, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): O=C(NC1CCCC(C(=O)NN2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JHWIVUUPPUBZQX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 404.56, ALogP 2.18, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DCNFHFUYIZSKEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 354.37, ALogP 4.68, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: DLUYFZLCNWXOCX-OFXPQHQJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.51, ALogP 5.06, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): COC(=O)c1cccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: HCLHQXIKECFBKI-MJYHFZCJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.56, ALogP 4.43, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CCOCCOCC(OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: WLHIZYBUFCVMQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.63, ALogP 4.37, HBA 5, HBD 2, PSA 85.89, QED 0.33
Compound (SMILES): O=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZEGLPDZVQSJBLW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 396.27, ALogP 4.38, HBA 1, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JKXNSDPOYNVZSD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 336.38, ALogP 4.38, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: RGKCHEVIXUSLQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 338.37, ALogP 4.8, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): COc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1
InChIKey: FSOUUWNBLSFOKY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.4, ALogP 4.8, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: VYOKVLIXXZRJQI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 284.4, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)C(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HZIWFXPELODLBW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 386.39, ALogP 5.01, HBA 2, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CSc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KESRBXDCEOJTMO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 316.47, ALogP 4.5, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IYYCMFFSSDZPJO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 312.41, ALogP 3.98, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GNSAGANLDWZFQU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 320.82, ALogP 4.14, HBA 2, HBD 3, PSA 61.36, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: OMZAZJUVSGJERZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 312.41, ALogP 3.98, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCOC(=O)COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LDHMAMXEOOMWFG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 372.47, ALogP 3.72, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HCOPPMKTBVDAJD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.47, ALogP 5.57, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HEOFHXRMHLNVDA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.48, ALogP 5.01, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WOEJSSGULUPUME-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 362.47, ALogP 5.57, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(=O)c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSDFRJXUYGQBEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 374.48, ALogP 5.01, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccc2ccccc12
InChIKey: JDLWSPXQVKURGN-PBBNMVCDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 632.69, ALogP 5.03, HBA 4, HBD 6, PSA 149.2, QED 0.07
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)cc1
InChIKey: WDTDULZCVFUDMN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 276.24, ALogP 1.71, HBA 6, HBD 1, PSA 85.97, QED 0.86
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc(O)cc1O
InChIKey: DBVJFNVNSYYQIO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 278.22, ALogP 1.11, HBA 7, HBD 3, PSA 117.2, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)c(O)c1
InChIKey: RTCZJUNBAGPFFX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 292.24, ALogP 1.42, HBA 7, HBD 2, PSA 106.2, QED 0.82
Compound (SMILES): COc1ccc(C(=O)OCc2cc(=O)c(O)co2)c(OC)c1
InChIKey: YRFWDPQLWHJIGJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 306.27, ALogP 1.72, HBA 7, HBD 1, PSA 95.2, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc1
InChIKey: VXFJWJKQYHKUHT-VHMQBOTRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 378.51, ALogP 6.51, HBA 3, HBD 2, PSA 49.69, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C(F)(F)F)cc2)cc1O
InChIKey: UIYVBRHCOWAVRM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.48, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cccc(C(F)(F)F)c2)cc1O
InChIKey: AYXUGNAPZHLRMC-TWCSMJBVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.48, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(C#N)cc2)cc1O
InChIKey: NMNWDKDLWCEKGG-XFMQDLBBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.5, ALogP 6.38, HBA 3, HBD 2, PSA 64.25, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(F)cc2)cc1O
InChIKey: HNZQKUZQEQIPDM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.48, ALogP 6.64, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCN1Cc2c(cccc2-c2ccc(C#N)cc2)C1=O
InChIKey: WMUZPZYJABHLGO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.45, ALogP 3.67, HBA 3, HBD 0, PSA 47.34, QED 0.85
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cc3)ccc2C1=O
InChIKey: JFKJRURGYVFQQJ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 375.47, ALogP 3.83, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O
InChIKey: VCQCSXTXOSODCY-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.46, ALogP 3.23, HBA 5, HBD 0, PSA 69.46, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O
InChIKey: HUHFBMZFDZXFIC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 376.46, ALogP 3.23, HBA 5, HBD 0, PSA 69.46, QED 0.8
Compound (SMILES): O=C1c2ccc(-c3ccncc3)cc2CCN1CCN1CCCC1
InChIKey: OYOUUSCAVHSQKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 321.42, ALogP 2.84, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1)C1CC1
InChIKey: IXGOGVFDYFVFOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.51, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): NC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: CCHLSEPSYHUUJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.46, ALogP 2.55, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: YPBPMHNGMUTNFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 377.49, ALogP 2.81, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QAXSLEDHLDQAFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.52, ALogP 3.2, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: JNCFRSSGRSZAKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: IOZOVXCLYGPBKD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 403.53, ALogP 3.34, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(NC1CCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QEQQBHZIYAODLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.55, ALogP 3.73, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: WZHAQWFZACLGKI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.58, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: VEGKMRUZYWQMBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.52, ALogP 3.15, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1)N1CCCC1
InChIKey: RBZZHYUAZBYTMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 417.55, ALogP 3.68, HBA 3, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1)N1CCCC1
InChIKey: MEWSMJAOOPXCMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 435.54, ALogP 3.82, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1F)N1CCCC1
InChIKey: PSOYZSZZNCJMRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.54, ALogP 3.82, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1Cl)N1CCCC1
InChIKey: TYGMGAZPXWLANI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452, ALogP 4.34, HBA 3, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIKey: DABFIICBZLUPJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 395.48, ALogP 2.95, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1
InChIKey: LKAIVZUDLWBTPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 409.51, ALogP 3.29, HBA 3, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: CNMAKXCQNYZOPH-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.52, ALogP 3.2, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: LBAKRWRQQGNMEB-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O
InChIKey: SPKOQCHHYOCMGR-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1Br
InChIKey: XTPHJLPNQUXWCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 577.41, ALogP 5.99, HBA 7, HBD 1, PSA 87.38, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1C
InChIKey: FIODPWXACNUFML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 512.54, ALogP 5.53, HBA 7, HBD 1, PSA 87.38, QED 0.32
Compound (SMILES): CCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC
InChIKey: DPDFZTKJHYCDSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 526.57, ALogP 5.79, HBA 7, HBD 1, PSA 87.38, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cn3)c2cc1OC
InChIKey: PYCPSKNKICEHNC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC
InChIKey: UMWXVGCBUMYAFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 545, ALogP 5.75, HBA 8, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(OC)c3)ccnc2c1
InChIKey: JZMKNOWKNYJUOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 510.55, ALogP 5.09, HBA 8, HBD 1, PSA 96.61, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: IHKWHSZSPBFQEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: NJPZYQYDYUEVPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 481.51, ALogP 4.48, HBA 8, HBD 1, PSA 100.27, QED 0.38
Compound (SMILES): COc1ccc2c(Oc3cnc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: JEDCUDZEGIOLNY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.5, ALogP 3.88, HBA 9, HBD 1, PSA 113.16, QED 0.39
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: RYQBKVFFHMNFTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.53, ALogP 4.38, HBA 8, HBD 2, PSA 113.4, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CNC(=O)OC(C)(C)C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: SYZOGIWQIHJHKJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 613.65, ALogP 5.94, HBA 9, HBD 2, PSA 125.71, QED 0.22
Compound (SMILES): CCN(C)Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: FWXODUHNWANOFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.61, ALogP 5.37, HBA 8, HBD 1, PSA 90.62, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YRCSFWQLJFRPEI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 567.62, ALogP 5.51, HBA 8, HBD 1, PSA 90.62, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GODJFMYOWZKKJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 550.62, ALogP 4.77, HBA 9, HBD 1, PSA 103.51, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C(C)(C)N)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: ZKRUOFXSJYQEJY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 541.58, ALogP 5.11, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JLKHWWQNUUOAOS-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 553.59, ALogP 5.34, HBA 8, HBD 2, PSA 99.41, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: IBWQJAQFQVORMS-QHCPKHFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 536.59, ALogP 4.6, HBA 9, HBD 2, PSA 112.3, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCCO5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: QPYYLLKCTPKJEO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.58, ALogP 5.77, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDXRJMINDNMMRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.58, ALogP 5.42, HBA 8, HBD 1, PSA 96.61, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDRHWDNTNFXKEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.61, ALogP 5.81, HBA 8, HBD 1, PSA 96.61, QED 0.27