lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: VYGPGOQRHYKKHJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.95, ALogP 4.86, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: QMDSNSHMWIVCND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.94, ALogP 4.72, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl
InChIKey: CZVMMNLRDFMWFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.92, ALogP 4.25, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2cc(CO)c(C(F)(F)F)n2)sc2c1CCCC2
InChIKey: ZGRBZBGNPZBNLW-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.4, ALogP 2.07, HBA 6, HBD 3, PSA 110.24, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-n3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIKey: KVACFUDZDAGYCG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 403.43, ALogP 2.18, HBA 5, HBD 2, PSA 84.22, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CF)c(C(F)(F)F)n3)cc2C1
InChIKey: XBYSJXOTVTWNKI-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.44, ALogP 3.21, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CCO)c(C(F)(F)F)n3)cc2C1
InChIKey: BUOSJJATKHZTDJ-KRWDZBQOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.48, ALogP 2.28, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2C1
InChIKey: HIPNHNLFGMETKO-AWEZNQCLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.42, ALogP 3.76, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)c4c3CCCC4)cc2C1
InChIKey: BZZWAKXRPMLXKU-KRWDZBQOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.52, ALogP 3.62, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)c4c3CCNC4)cc2C1
InChIKey: RHWRGGFQQUDJNH-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.51, ALogP 2.39, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3ncc(CO)c3C(F)(F)F)cc2C1
InChIKey: IBIPTSGOBSUSDD-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.45, ALogP 2.24, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Cc1ccc2c(c1)C[C@@H](NS(=O)(=O)C(C)C)C2
InChIKey: LBZYXAPTJDLSLZ-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.48, ALogP 3.31, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)c3)cc2C1
InChIKey: BREKMQCGUVEYEC-KRWDZBQOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.47, ALogP 2.84, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIKey: QMPOXUWXLXEAHD-MRXNPFEDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.45, ALogP 2.24, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1)C(F)(F)F
InChIKey: JPWWDNPOUAOMQE-ZDUSSCGKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.37, ALogP 2.35, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): O=S(=O)(N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1)C(F)(F)F
InChIKey: JPWWDNPOUAOMQE-CYBMUJFWSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.37, ALogP 2.35, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): O=S(=O)(N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1)C1CC1
InChIKey: OYEPHRNTXFDOML-OAHLLOKOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.44, ALogP 1.99, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIKey: DQQXVTQSNIFWTI-OAHLLOKOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.44, ALogP 1.31, HBA 5, HBD 2, PSA 87.46, QED 0.74
Compound (SMILES): CCS(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIKey: RRWIGUFXQVAWHG-HNNXBMFYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.43, ALogP 1.85, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CS(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIKey: SEZXDEVLNGBVNM-AWEZNQCLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.4, ALogP 1.46, HBA 5, HBD 2, PSA 84.22, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21
InChIKey: SIOUGTHDMKIULS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.45, ALogP 2.76, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=S(=O)(NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21)C1CC1
InChIKey: LWXHZXWWZPAFBP-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.44, ALogP 2.51, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): CS(=O)(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21
InChIKey: UPRBBTXUTBUBSL-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.4, ALogP 1.98, HBA 5, HBD 2, PSA 84.22, QED 0.82
Compound (SMILES): COc1ccccc1S(=O)(=O)NC1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21
InChIKey: LZLBCJPXFBVTOJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.5, ALogP 3.42, HBA 6, HBD 2, PSA 93.45, QED 0.54
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CCc3cc(Cn4cc(CO)c(C(F)(F)F)n4)ccc32)c(C(F)(F)F)n1
InChIKey: PBXHCAPMGJNCRS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 523.46, ALogP 3.16, HBA 7, HBD 2, PSA 102.04, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIKey: DNVHYSBDUBOLFU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.03, ALogP 4.31, HBA 10, HBD 2, PSA 93.24, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)c2OC
InChIKey: IZIDFGQXIWTIKN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553.06, ALogP 5.16, HBA 9, HBD 2, PSA 101.08, QED 0.39
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
InChIKey: MKNXBDPSGZZPKP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.11, ALogP 4.52, HBA 10, HBD 2, PSA 93.24, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(F)F)CC2
InChIKey: NBZWPAGHNPREBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 575.06, ALogP 5.14, HBA 9, HBD 2, PSA 84.01, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CCS(C)(=O)=O)CC2
InChIKey: HTOHTWMWPRZGEK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 617.17, ALogP 3.92, HBA 11, HBD 2, PSA 118.15, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: AWVFHDAVDXQSNU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.13, ALogP 3.96, HBA 10, HBD 2, PSA 104.32, QED 0.38
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: LUDLTMLKZHXLBG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 566.11, ALogP 3.95, HBA 9, HBD 2, PSA 95.09, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: JVCFOBYUGHIPJO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.03, ALogP 4.12, HBA 8, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C(N)=O)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: NJPLUFOJYZAGOK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.05, ALogP 3.22, HBA 9, HBD 3, PSA 134.94, QED 0.36
Compound (SMILES): CNC(=O)CN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
InChIKey: JHDOOEWAYCGNBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 582.11, ALogP 3.62, HBA 10, HBD 3, PSA 113.11, QED 0.35
Compound (SMILES): COCCOc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(OC)c1
InChIKey: ZGBMHLAMQUGCST-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.11, ALogP 4.15, HBA 10, HBD 2, PSA 110.31, QED 0.3
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C#N)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: CPVCXTGQEFSNOQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.04, ALogP 3.99, HBA 9, HBD 2, PSA 115.64, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(OC)c1
InChIKey: YMVVZENKOZBFDW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.05, ALogP 4.13, HBA 9, HBD 2, PSA 101.08, QED 0.41
Compound (SMILES): Cc1cc(-c2cn(CC(=O)c3ccccc3)nn2)ccc1F
InChIKey: OKRLFJJQXFWIAA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 295.32, ALogP 3.28, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Cn1cc(-c2ccccc2)nn1
InChIKey: QJGLDOTVWASFCL-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 3.23, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nn2)cc1
InChIKey: XBTSPWHIFWVZGV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.35, ALogP 3.44, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(-c3ccc(F)c(C)c3)nn2)cc1
InChIKey: VDIAMTDLFFVVSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 309.34, ALogP 3.58, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Cn2cc(-c3cccc(C)c3)nn2)cc1
InChIKey: XSKKVTSBCANZGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 307.35, ALogP 3.15, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): O=C(Cn1cc(-c2ccc(CCCCCl)cc2)nn1)c1ccc(Br)cc1
InChIKey: RBPMQWVUBVUINH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.75, ALogP 5.15, HBA 4, HBD 0, PSA 47.78, QED 0.28
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)nn1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: CMSJTLXKQYHNAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.43, ALogP 4.6, HBA 6, HBD 0, PSA 77.99, QED 0.31
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)nn1)c1ccc(-c2cccs2)cc1
InChIKey: RUDAVNJATMVMLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 345.43, ALogP 4.56, HBA 5, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): COC(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: KVWONPKQBUFURD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.23, ALogP 1.12, HBA 5, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): Cc1ccc(-c2cn(C3CCCC3=O)nn2)cc1
InChIKey: MDFVZTUQGFEOCT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 241.29, ALogP 2.55, HBA 4, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): O=C1CCCCC1n1cc(-c2ccccc2)nn1
InChIKey: BIEORMAAOATLNM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 241.29, ALogP 2.63, HBA 4, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): Cc1ccc(-c2cn(C3CCCCC3=O)nn2)cc1
InChIKey: GYLRZQXVSISSMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 255.32, ALogP 2.94, HBA 4, HBD 0, PSA 47.78, QED 0.83
Compound (SMILES): Cc1ccc(-c2cn(C3CCCCCC3=O)nn2)cc1
InChIKey: RVUKKZUJGGMMBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 269.35, ALogP 3.33, HBA 4, HBD 0, PSA 47.78, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: DZGNRZLPMHOISU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.03, ALogP 6.93, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3n2C(C(=O)NC2CCCCC2)C2CCCCC2)cc1
InChIKey: HANYXYFEWFQZFU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.59, ALogP 6.15, HBA 4, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3n2C(C(=O)NC2CCCCC2)C2CCCCC2)cc1
InChIKey: CHZLKWIUSQUGKL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 493.67, ALogP 5.68, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccncc2)nc2ccccc21
InChIKey: JWYJJTYZBIQOGC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 30440 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.57, ALogP 5.67, HBA 4, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CCC(C)CC(C(=O)NC1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: PBWMJJLEMRWVSM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.02, ALogP 6.78, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)C(C1CCOCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: ABDCDPWCDDPIKP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452, ALogP 5.77, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): CC(=O)C1CCN(C(C(=O)NC2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)CC1
InChIKey: FMCKWSZSECNAMT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 493.05, ALogP 5.61, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: ASRJHSMONZVNTD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.97, ALogP 5.79, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: BEJFABDZKKNSMC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.98, ALogP 7.12, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: XLQNAXOTPQZOIM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.01, ALogP 7.17, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): O=C(NC1CC1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: DTISPNQDEGGOEE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.95, ALogP 5.76, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(NC1CCOCC1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: GEWXNXDJURYMBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452, ALogP 5.77, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIKey: FICSTGBZKOGDOI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.05, ALogP 6.94, HBA 4, HBD 1, PSA 56.15, QED 0.42
Compound (SMILES): CN(C)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIKey: MDWXACPLXYXORV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 493.1, ALogP 6.99, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1
InChIKey: BGTNSFBYQMPTOK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 494.04, ALogP 6.63, HBA 4, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccc(CO)cc21
InChIKey: GJMAKYAIDVYTMY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 480.05, ALogP 6.42, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: IDVWFRRQOFXIBN-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in cells assessed as transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.46, ALogP 7.72, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2F)C1
InChIKey: YJBWTVCFPQFCJM-LSCADSNKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.44, ALogP 4.44, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2Cl)C1
InChIKey: CMTPDJMYNGZGLH-LSCADSNKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.89, ALogP 4.96, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2Br)C1
InChIKey: VXLYYQILXABUIX-LSCADSNKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.34, ALogP 5.07, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIKey: YBRSOQNKLWRTMO-LSCADSNKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.44, ALogP 5.32, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: LLKXPFRQTPXSFH-YRXLECQKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.47, ALogP 4.61, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: CFKUCOUIOSATKL-CPOKCXMASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 363.5, ALogP 4.87, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2-c2ccccc2)C1
InChIKey: JFNVGFNLJVOLOO-PSQINSSGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.55, ALogP 5.97, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): COc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: NLECWSNYHFBKLL-CVNFFVDQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.47, ALogP 4.31, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)C1
InChIKey: MNKLYYQWUNTWSZ-LSCADSNKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.44, ALogP 5.2, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2c(F)cccc2F)C1
InChIKey: MFJQMFNNMPTZDO-HJSBDDGSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.43, ALogP 4.58, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1cc(F)ccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: PAMGMRKRPQPAKS-SKFLCBSZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2F)C1
InChIKey: YJBWTVCFPQFCJM-GEBKJHSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.44, ALogP 4.44, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2Cl)C1
InChIKey: CMTPDJMYNGZGLH-GEBKJHSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.89, ALogP 4.96, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2Br)C1
InChIKey: VXLYYQILXABUIX-GEBKJHSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.34, ALogP 5.07, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIKey: YBRSOQNKLWRTMO-GEBKJHSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.44, ALogP 5.32, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: LLKXPFRQTPXSFH-IDCRMVTHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 349.47, ALogP 4.61, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CCc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: CFKUCOUIOSATKL-FYYJVHHASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 363.5, ALogP 4.87, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2-c2ccccc2)C1
InChIKey: JFNVGFNLJVOLOO-TURSSDGYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 411.55, ALogP 5.97, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): COc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: NLECWSNYHFBKLL-PQDCBLBRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 365.47, ALogP 4.31, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2OC(F)(F)F)C1
InChIKey: MNKLYYQWUNTWSZ-GEBKJHSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.44, ALogP 5.2, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2c(F)cccc2F)C1
InChIKey: MFJQMFNNMPTZDO-RMFUMNGISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.43, ALogP 4.58, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: PAMGMRKRPQPAKS-RCECTWRXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1cccc(C)c1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: YEIQLAVHTDEMSC-NBOCOGBRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.5, ALogP 4.92, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): Cc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BDBXIWDTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: JFXUNHMGUSTRHG-UOIFGXKSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.49, ALogP 5.01, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC=C(c2ccccc2F)c2ccccc2F)C1
InChIKey: DDFDSWOYYJUDPV-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 371.43, ALogP 4.58, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2F)c2ccccc2Cl)C1
InChIKey: LNMJTWIPIOLGNT-FNTDYBJHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.88, ALogP 5.1, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2F)c2ccccc2C(F)(F)F)C1
InChIKey: UECOHEXEZLWHSD-FNTDYBJHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 421.43, ALogP 5.46, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BAOGCXAUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl
InChIKey: UQGIJBPWLHAIEC-BAOGCXAUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.92, ALogP 5.27, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIKey: TXHZNTFLKRZVLK-BAOGCXAUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.47, ALogP 5.63, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): COc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C
InChIKey: KOGFIVWQWYJRGX-DBRLUCFCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 379.5, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.76