lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN(CC)CC)cc2)[C@H]1O
InChIKey: UFHHHSCOCABBCH-VSJLXWSYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.93, ALogP 6.15, HBA 8, HBD 1, PSA 88.54, QED 0.17
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(C(=O)OC)c2)[C@H]1O
InChIKey: HWERMQRPYCYKSK-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.69, ALogP 5.19, HBA 6, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(CO)c2)[C@H]1O
InChIKey: GCXLYJGFGZOHSZ-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.68, ALogP 4.89, HBA 5, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccncc3)cc2)[C@H]1O
InChIKey: FEJKWWOXLAMVCR-FIRIVFDPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.77, ALogP 6.37, HBA 6, HBD 1, PSA 79.73, QED 0.3
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3cc[n+](CC)cc3)cc2)[C@H]1O
InChIKey: GAYVRUZQEDSNFL-CZNDPXEESA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.83, ALogP 6.29, HBA 5, HBD 1, PSA 70.72, QED 0.26
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN(CCO)CCO)cc2)[C@H]1O
InChIKey: RXYHGJFABSSDSJ-VSJLXWSYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 678.93, ALogP 4.1, HBA 10, HBD 3, PSA 129, QED 0.16
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1
InChIKey: PGOBYHDWDSAXMB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 313.16, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: WFTMOACTNNIYQO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 313.15, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(CN(C)C)c2)[C@H]1O
InChIKey: XZEPTGLGRKJGDY-VSGBNLITSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.75, ALogP 5.46, HBA 5, HBD 1, PSA 60.85, QED 0.47
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O
InChIKey: WIMIAOPXCGNHRQ-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.67, ALogP 4.98, HBA 5, HBD 2, PSA 83.63, QED 0.55
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCCN(CC)CC)c2)[C@H]1O
InChIKey: ZYSJZOFUDPKBDL-FIRIVFDPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 558.83, ALogP 6.12, HBA 6, HBD 1, PSA 70.08, QED 0.3
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NCC(=O)NCC(=O)O)c2)[C@H]1O
InChIKey: HZTQTVJIFYEYDX-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 573.76, ALogP 4.01, HBA 7, HBD 4, PSA 136.04, QED 0.28
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C3CCCCC3)cc2)c(F)c1
InChIKey: KKDPGNCSRACGCK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.41, ALogP 5.73, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C(N)=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: ADVYTFXYFVVYDN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.17, ALogP 4.39, HBA 1, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(F)c(F)c2)[C@H]1O
InChIKey: UODINYVAOXMZAK-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 479.63, ALogP 5.68, HBA 4, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@H]1O
InChIKey: DLSYCFOIXKIIAM-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.71, ALogP 5.42, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(Nc3ccncc3)c2)[C@H]1O
InChIKey: LZKSHHMDDYOFQT-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 535.75, ALogP 6.54, HBA 6, HBD 2, PSA 82.53, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIKey: PAQRNRXJRSCEOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.26, ALogP 4.7, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cn1C
InChIKey: FUMGENIWIXFGTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 2979 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.39, ALogP 1.99, HBA 6, HBD 1, PSA 94.19, QED 0.76
Compound (SMILES): CC(C(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: TVDXFZAFRUSAOI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide 100 uM
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.26, ALogP 6.24, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: GISZLLJHTNRSSX-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 475.65, ALogP 4.81, HBA 6, HBD 3, PSA 98.07, QED 0.47
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)c(F)c2)[C@H]1O
InChIKey: WFYJIQZQSQYGTO-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 491.67, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3cc[n+](C)cc3)cc2)[C@H]1O
InChIKey: RYFDSLTWBOUPLH-ROJLCIKYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 565.8, ALogP 5.8, HBA 5, HBD 1, PSA 70.72, QED 0.3
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2C(F)(F)F)c(F)c1
InChIKey: WSAZDNHBARIONP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.26, ALogP 4.7, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccc(-c2csc3ccccc23)c(F)c1
InChIKey: HHCSZMXGBAVXJW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 300.35, ALogP 4.9, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XEEATOCFEUTHHG-MFOYZWKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.3, ALogP 0.57, HBA 6, HBD 1, PSA 107.41, QED 0.46
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)O)cc2)[C@H]1O
InChIKey: RIWMMOMSPZZEDA-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.69, ALogP 4.86, HBA 6, HBD 2, PSA 104.14, QED 0.44
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccncc2)c(F)c1
InChIKey: RXVYMKYGSXJURY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 245.25, ALogP 3.08, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(C(C)C(=O)O)cc2F)cc1
InChIKey: ADNQRQZIGOHTSZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 274.29, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[N+](C)(C)C)cc2)[C@H]1O
InChIKey: IYMJDSCSWBRWKH-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 515.78, ALogP 5.61, HBA 4, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(Nc3cc[n+](C)cc3)c2)[C@H]1O
InChIKey: MCVKUHCRQQVQEE-FIRIVFDPSA-O
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.79, ALogP 5.97, HBA 5, HBD 2, PSA 73.52, QED 0.3
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIKey: SFAVZTHAIYYBKR-VSJLXWSYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 626.93, ALogP 5.7, HBA 6, HBD 1, PSA 70.08, QED 0.21
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIKey: AEIIUJJQHJHHGW-VSJLXWSYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 642.93, ALogP 4.94, HBA 7, HBD 1, PSA 79.31, QED 0.22
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIKey: QYMUFMXHGNOBEK-FZNHDDJXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 686.98, ALogP 4.96, HBA 8, HBD 1, PSA 88.54, QED 0.17
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIKey: QGOSAVHTMUVXOO-KKLWWLSJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.9, ALogP 5.31, HBA 6, HBD 1, PSA 70.08, QED 0.24
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIKey: DTJHOWZUJHCGHF-LQFQNGICSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 640.95, ALogP 6.09, HBA 6, HBD 1, PSA 70.08, QED 0.19
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O
InChIKey: STPKWKPURVSAJF-LJEWAXOPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 674.97, ALogP 6.62, HBA 6, HBD 1, PSA 70.08, QED 0.21
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[n+]4ccccc4)cc3)cc2)[C@H]1O
InChIKey: FDSXMTNEXOLLHB-XPSQVAKYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 641.9, ALogP 7.31, HBA 5, HBD 1, PSA 70.72, QED 0.16
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(OC3CCCCC3)cc2)c(F)c1
InChIKey: JSVKMROCBOUOTF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 342.41, ALogP 5.39, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[n+]3ccccc3)cc2)[C@H]1O
InChIKey: JYJACORPRKGXCG-FIRIVFDPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 535.77, ALogP 5.74, HBA 4, HBD 1, PSA 61.49, QED 0.34
Compound (SMILES): Cc1cc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BEVTZBDUQNCQFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.48, ALogP 4.39, HBA 6, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LVJCVDSXJBWGMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 459.47, ALogP 5.45, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(-c3ccc(O)cc3)cc2)c(F)c1
InChIKey: SWCLDFSCLHXNAM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.36, ALogP 5.05, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12
InChIKey: GSBAVONRPNJJOH-NSHDSACASA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.85, ALogP 5.55, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(C[n+]3ccccc3)c2)[C@H]1O
InChIKey: RIKIZALCOLNTKH-FIRIVFDPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 535.77, ALogP 5.74, HBA 4, HBD 1, PSA 61.49, QED 0.34
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FWSBSBDRADXORX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 461.39, ALogP 4.87, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CNCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: ZKAMUYRESJQUBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 447.37, ALogP 4.52, HBA 5, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: PLUFPQZYPPYBJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.38, ALogP 2.69, HBA 4, HBD 1, PSA 76.37, QED 0.88
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(CS(=O)(=O)O)c2)[C@H]1O
InChIKey: DHKPBXHYPPABJO-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 537.74, ALogP 4.79, HBA 6, HBD 2, PSA 111.98, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: DUFXUYDTVSRSQN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.26, ALogP 4.26, HBA 4, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): Cc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZZOFPJLORHEXGT-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.48, ALogP 5.07, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIKey: STSYUQWYKFKDNG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide 100 um
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.27, ALogP 4.63, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1
InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)C1(c2ccc(-c3csc4ccccc34)c(F)c2)CC1
InChIKey: OHASMRIPZSZDPE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 312.37, ALogP 4.82, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: RREILOLKVCXRAR-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.65, ALogP 5.4, HBA 4, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc3ccccc23)[C@H]1O
InChIKey: BCDWKDBVJCVVOT-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 493.71, ALogP 6.55, HBA 4, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): Cc1cc(NC(C)CN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VHJCFOPANRJFEX-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.51, ALogP 5.46, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): CC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1
InChIKey: CCTCISPYUXWOGO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 366.48, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O
InChIKey: ZISCLBWDEGJRBM-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 459.65, ALogP 5.11, HBA 5, HBD 2, PSA 77.84, QED 0.57
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc3cc(OC)ccc3c2)[C@H]1O
InChIKey: ONQQYKSOMULNMU-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 523.74, ALogP 6.56, HBA 5, HBD 1, PSA 66.84, QED 0.34
Compound (SMILES): CCN1CCCC1CNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: WTECJAHWHNJGGJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIKey: VENPPESRQUOIAN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 326.29, ALogP 4.87, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccc(C3CCCCC3)cc2)c(F)c1
InChIKey: BRRLRVSLZIYEQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.44, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(SC)cc2)[C@H]1O
InChIKey: YJWMHOWXUPHHIQ-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.75, ALogP 6.12, HBA 5, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C(C)(C)C)cc2)[C@H]1O
InChIKey: OSAJGQIGIDGCDT-VSGBNLITSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.76, ALogP 6.7, HBA 4, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc3cc(O)ccc3c2)[C@H]1O
InChIKey: AFEIMMQLGGYXGO-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.71, ALogP 6.26, HBA 5, HBD 2, PSA 77.84, QED 0.37
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccs2)[C@H]1O
InChIKey: QBOCRPMYXMQJKK-XZOQPEGZSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.68, ALogP 5.46, HBA 5, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): Cc1cc(NCCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IRTFNVYFUVVXDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.5, ALogP 4.82, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(C4CCCCC4)cc3)c(F)c2)CC1
InChIKey: CBZPNTGBQQEKFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 at 100 uM; activation observed
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 338.42, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C(=O)OC)cc2)[C@H]1O
InChIKey: JIXBGJNXUWUTGI-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.69, ALogP 5.19, HBA 6, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C(=O)O)cc2)[C@H]1O
InChIKey: NIQNLLIYRPATSB-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 487.66, ALogP 5.1, HBA 5, HBD 2, PSA 94.91, QED 0.51
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccsc2)[C@H]1O
InChIKey: SZAMPBIPMHQYEU-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.68, ALogP 5.46, HBA 5, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccccn2)[C@H]1O
InChIKey: NRHBFTNUUCRCKA-BJKOFHAPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.64, ALogP 4.79, HBA 5, HBD 1, PSA 70.5, QED 0.63
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: OWXQNZISSGATPD-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.47, ALogP 5.03, HBA 5, HBD 1, PSA 63.69, QED 0.48
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FKLOHGYBYOWNQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.32, ALogP 4.3, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)cc3)c(F)c2)CC1
InChIKey: TUOLQOHKRDLKLU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 348.37, ALogP 4.98, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)c(F)c3)c(F)c2)CC1
InChIKey: PNSGYWXRFOWVFA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 366.36, ALogP 5.12, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CO)cc2)[C@H]1O
InChIKey: ZGOPXRRIEDEGAJ-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.68, ALogP 4.89, HBA 5, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CN(CC)CC)cc2)[C@H]1O
InChIKey: KQBOBSOAALSFNB-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.8, ALogP 6.24, HBA 5, HBD 1, PSA 60.85, QED 0.35
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccnc2)[C@H]1O
InChIKey: HLVLUZFPSKJSEK-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.64, ALogP 4.79, HBA 5, HBD 1, PSA 70.5, QED 0.63
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccncc2)[C@H]1O
InChIKey: VEYQDMDMWBCHGI-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.64, ALogP 4.79, HBA 5, HBD 1, PSA 70.5, QED 0.63
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: WTOMXQPJJMYNRR-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.44, ALogP 4.52, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC(=O)OCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DTUSYZOXNYGOKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.36, ALogP 4.87, HBA 6, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(F)cc4)c(F)c3)c(F)c2)CC1
InChIKey: PYLGXNLJVJXKBA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 368.35, ALogP 5.55, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC(C)(C)C1
InChIKey: NPPAGUSXMQPYGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Interaction with human cytochrome P450 isoform 1A2 expressed in baculovirus-insect cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.53, ALogP 6.59, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(O)c2)[C@H]1O
InChIKey: MNUCZVZYUTVEJV-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.65, ALogP 5.11, HBA 5, HBD 2, PSA 77.84, QED 0.57
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OC)c2)[C@H]1O
InChIKey: MBFOYWOWNISNRT-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.68, ALogP 5.41, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc[n+](C)c2)[C@H]1O
InChIKey: PYNFXSQFUMFYKX-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.68, ALogP 4.22, HBA 4, HBD 1, PSA 61.49, QED 0.6
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCN(C)C)cc2)[C@H]1O
InChIKey: XBJAKPVORFQRHN-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 530.78, ALogP 5.34, HBA 6, HBD 1, PSA 70.08, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: XRPAUIBGXYFJRR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.39, ALogP 2.96, HBA 5, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(OC4CCOCC4)cc3)c(F)c2)CC1
InChIKey: VXXOUCDUSKLGRM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Concentration required to inhibit A beta 40 peptide
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 356.39, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(OC4CCC(C(F)(F)F)CC4)cc3)c(F)c2)CC1
InChIKey: UJEZCMCMAKNZKV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 422.42, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: IVKVVCGMDQQSPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 400.5, ALogP 5.65, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: UMWURODBAKCARO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.4, ALogP 6.27, HBA 3, HBD 0, PSA 25.24, QED 0.33
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1CC(C=O)=C2O
InChIKey: UQDNZQNADKRMEN-QMUDONBSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta-hydroxysteroid dehydrogenase type 1 expressed in T47D human breast cancer cells using 2 nM [3H]estrone
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.38, ALogP 3.87, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1C(C)C
InChIKey: FYLJCCSBBVLXOT-AWEZNQCLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.33, ALogP 5.72, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC(C)C
InChIKey: CKNACMOBZNQVQB-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.36, ALogP 5.97, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn(CCO)c2sc(C#CCO)cc2c1=O
InChIKey: BNXIDEJNZJEGHM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.89, ALogP 1.98, HBA 6, HBD 3, PSA 91.56, QED 0.55
Compound (SMILES): CCN(CC)CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21
InChIKey: OPBJVFBXYFEREU-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.01, ALogP 3.33, HBA 6, HBD 2, PSA 74.57, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCCCN3C)c3ccccc23)c2ccccc12
InChIKey: ZMGWYGSWRVIQOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 412.53, ALogP 5.52, HBA 4, HBD 0, PSA 34.47, QED 0.4
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CCC1
InChIKey: LGRWRBBRELHTQS-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.37, ALogP 6.11, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1Cc1ccccc1
InChIKey: TXGLGORYNPYGQS-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.37, ALogP 6.51, HBA 4, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc2sc(CCCO)cc2c1O
InChIKey: OYXDVYYRIPWWRX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.87, ALogP 3.51, HBA 5, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21
InChIKey: ADFGJCKLRVQNKX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.89, ALogP 3.11, HBA 5, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(O)c3ccccc23)c2ccccc21
InChIKey: ADSQNNVUKDSCQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 398.51, ALogP 5.22, HBA 4, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc21
InChIKey: ZUFOUOSXCFGRDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP-55940
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.52, ALogP 5.38, HBA 4, HBD 0, PSA 49.03, QED 0.43