lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OC(CCCc1ccccc1)CCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIKey: MFFCCSRABYHCPY-VTIYRKAUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 636.73, ALogP 6.23, HBA 5, HBD 3, PSA 125.4, QED 0.13
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCNCC4)c3C2=O)cc1OC
InChIKey: UWBKABDDTOPLAQ-OAQYLSRUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.72, ALogP 3.27, HBA 9, HBD 2, PSA 117.28, QED 0.26
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C)CC4)c3C2=O)cc1OC
InChIKey: QVOADEILYCLCKY-JOCHJYFZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.75, ALogP 3.61, HBA 9, HBD 1, PSA 108.49, QED 0.26
Compound (SMILES): CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: ZCTNRDFMOMOCAX-HSZRJFAPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 612.77, ALogP 4, HBA 9, HBD 1, PSA 108.49, QED 0.24
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc1OC
InChIKey: IFBYVMFECJDESG-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 626.8, ALogP 4.39, HBA 9, HBD 1, PSA 108.49, QED 0.23
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cnoc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ROMKSVQSGOXCBT-FUFSCUOVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 687.82, ALogP 4.98, HBA 10, HBD 1, PSA 134.52, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2cnoc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: WCRLPADNCYTVRC-AYWVHJORSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 651.76, ALogP 5.43, HBA 9, HBD 1, PSA 117.45, QED 0.16
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: DJKJQQZHJKJZBN-PDDLMNHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 700.86, ALogP 5.02, HBA 9, HBD 2, PSA 137.17, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2c(C)n[nH]c2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: CZWJHNWGEGYHNZ-PDDLMNHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 664.81, ALogP 5.47, HBA 8, HBD 2, PSA 120.1, QED 0.15
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ZCRXAIKJRXENCZ-FYBSXPHGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 700.86, ALogP 4.72, HBA 10, HBD 1, PSA 126.31, QED 0.16
Compound (SMILES): CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: OIWZZNWVSQIFAZ-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 624.76, ALogP 2.98, HBA 10, HBD 1, PSA 126.31, QED 0.24
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: MWCLCGKVMLYVJI-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.79, ALogP 4.36, HBA 8, HBD 1, PSA 91.42, QED 0.31
Compound (SMILES): COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIKey: OIYJVYFIYZCHNR-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 612.82, ALogP 4.75, HBA 8, HBD 1, PSA 91.42, QED 0.3
Compound (SMILES): O=P(O)(O)OC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: UOUPOGQWDIUGEN-CQSZACIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.35, ALogP 1.69, HBA 4, HBD 3, PSA 112.93, QED 0.61
Compound (SMILES): CN(C)c1nc2c(N)ncnc2[nH]1
InChIKey: IJLZPLBXRPFQHT-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 178.2, ALogP 0, HBA 5, HBD 2, PSA 83.72, QED 0.64
Compound (SMILES): COc1ccc(C(C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ABGDCDADBTYYKP-VQCQRNETSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.61, ALogP 4.94, HBA 6, HBD 0, PSA 62.32, QED 0.43
Compound (SMILES): O=C(NN[C@@H](COP(=O)(O)O)Cc1ccccc1)c1ccccc1
InChIKey: DCBSMIJJBVQAQV-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.31, ALogP 1.64, HBA 4, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1ccccc1
InChIKey: IULPLSQYEHRSCC-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.3, ALogP 2.14, HBA 3, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): COc1ccc([C@@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIKey: ABGDCDADBTYYKP-NHCUHLMSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.61, ALogP 4.94, HBA 6, HBD 0, PSA 62.32, QED 0.43
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: ZFWDTMVSJBNGRZ-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 385.36, ALogP 3.29, HBA 3, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIKey: SXNKHSLGMRZBAC-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.39, ALogP 3.35, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: LIFFPGJHSZVSCL-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Binding affinity to adenosine A3 receptor (unknown origin)
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 267.34, ALogP 2.5, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: URCAXSZEZCAAGZ-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.88, ALogP 4.88, HBA 7, HBD 3, PSA 138.35, QED 0.27
Compound (SMILES): CC(CNC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)cc1
InChIKey: VMNZUPVQRSMAAG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 521.45, ALogP 5.33, HBA 6, HBD 2, PSA 101.05, QED 0.34
Compound (SMILES): CC(C)(CNC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)cc1
InChIKey: GEKZDEGHQMAZQZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.48, ALogP 5.51, HBA 6, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCNC1
InChIKey: ACQZNRIKGPGXLO-QDSWCARHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 3.54, HBA 4, HBD 4, PSA 73.39, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: AIQHEBMTAVWQHB-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 613.87, ALogP 4.47, HBA 7, HBD 3, PSA 138.35, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: BZVZYXCWVJJFDH-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 642.29, ALogP 5.06, HBA 6, HBD 3, PSA 138.35, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@@H](CCO)CC1
InChIKey: DKZWNBKNKVMUBG-MAWXQBKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.67, ALogP 4.73, HBA 4, HBD 4, PSA 81.59, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: HZXXERMOALHIDU-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 648.32, ALogP 5.13, HBA 7, HBD 3, PSA 138.35, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: QPAIWOSZQHLQDZ-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 551.43, ALogP 4.22, HBA 7, HBD 3, PSA 138.35, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: UVJHYTZJBKTBPU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.43, ALogP 4.23, HBA 6, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNCC1
InChIKey: PVEXNAJZUOXCQE-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.61, ALogP 3.54, HBA 4, HBD 4, PSA 73.39, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1
InChIKey: SEFLYBDZBZOYDE-RWIDKHAYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 487.59, ALogP 3.07, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](S(C)(=O)=O)NC1
InChIKey: QMCDLWMHCHEUMU-RVUATISTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 551.7, ALogP 2.91, HBA 6, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](N(O)C(C)=O)NC1
InChIKey: RQLOSVDEZVHARO-UMNYJUJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.66, ALogP 3.1, HBA 6, HBD 5, PSA 113.93, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccnc2)NC1
InChIKey: CNZCEJXBVKWORI-ASCAXBQDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.71, ALogP 4.37, HBA 6, HBD 5, PSA 98.31, QED 0.25
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: AICFYCNTUWZWAG-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 656.32, ALogP 5.15, HBA 7, HBD 2, PSA 127.35, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: LALFDMSTRARYCO-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.99, ALogP 3.57, HBA 7, HBD 3, PSA 138.35, QED 0.33
Compound (SMILES): CC(CNC(=O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: JPSKEXDSISGXCN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.46, ALogP 4.79, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC/C(=N/O)NC1
InChIKey: MUGPTOFDMJRFRI-XFAFFCHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 502.61, ALogP 3.33, HBA 5, HBD 5, PSA 105.98, QED 0.28
Compound (SMILES): C[C@H](CNC(=O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: JPSKEXDSISGXCN-CQSZACIVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 531.46, ALogP 4.79, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): C[C@@H](CNC(=O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: JPSKEXDSISGXCN-AWEZNQCLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.46, ALogP 4.79, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1
InChIKey: KINUYGKZQPWLLK-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.6, ALogP 4.3, HBA 4, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: URCAXSZEZCAAGZ-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 585.88, ALogP 4.88, HBA 7, HBD 3, PSA 138.35, QED 0.27
Compound (SMILES): O=C(NCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: GFVLNOGBGOOLFJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 617.97, ALogP 7.01, HBA 6, HBD 2, PSA 101.05, QED 0.2
Compound (SMILES): C=C1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIKey: COJSAULFNAZMSW-VEPNZUSMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.62, ALogP 4.05, HBA 4, HBD 4, PSA 73.39, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: FWWBROHHUFLCBE-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 630.33, ALogP 4.99, HBA 7, HBD 3, PSA 138.35, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1
InChIKey: WKPYEYRMQAMPIL-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.63, ALogP 3.33, HBA 4, HBD 4, PSA 107.69, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](NO)NC1
InChIKey: TYBWKRPHNREMTD-SFIUMABJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.62, ALogP 2.84, HBA 6, HBD 6, PSA 105.65, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: LALFDMSTRARYCO-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 516.99, ALogP 3.57, HBA 7, HBD 3, PSA 138.35, QED 0.33
Compound (SMILES): CC(CNC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)c(Cl)c1
InChIKey: MBXSGYVYBZBMFK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.9, ALogP 5.99, HBA 6, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): C[C@H](c1ccc(Cl)c(Cl)c1)[C@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: YBFGWZGZBSTYEM-GIPWTMENSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 599.91, ALogP 5.44, HBA 7, HBD 3, PSA 138.35, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1
InChIKey: ZPLVBVXJWLOCEE-RWIDKHAYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.59, ALogP 3.07, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@H](O)CC1
InChIKey: GJZNABCEATUZGN-WDTRASESSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 488.62, ALogP 4.09, HBA 4, HBD 4, PSA 81.59, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)NC1
InChIKey: HOYROTIEWOWVBR-JXRAHNLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 487.64, ALogP 3.93, HBA 4, HBD 4, PSA 73.39, QED 0.46
Compound (SMILES): CS[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIKey: FHHVBAOKGVENQJ-RVUATISTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.7, ALogP 4.23, HBA 5, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIKey: NGDBRADCUXHMDA-UMNYJUJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.66, ALogP 3, HBA 5, HBD 5, PSA 102.49, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: RAYLDYGVHMTPSI-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 607.84, ALogP 4.41, HBA 6, HBD 3, PSA 138.35, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: VYOIZRAKVRLMAX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.98, ALogP 4.12, HBA 6, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: QPAIWOSZQHLQDZ-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 551.43, ALogP 4.22, HBA 7, HBD 3, PSA 138.35, QED 0.3
Compound (SMILES): C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: YBFGWZGZBSTYEM-BIBXISHDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 599.91, ALogP 5.44, HBA 7, HBD 3, PSA 138.35, QED 0.25
Compound (SMILES): CC(C)(c1ccc(Cl)cc1)[C@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: USRGNEZLECHOFS-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.49, ALogP 4.96, HBA 7, HBD 3, PSA 138.35, QED 0.27
Compound (SMILES): O=C(N[C@H](C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: LRTZXPIGDJRNRT-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 661.98, ALogP 6.47, HBA 7, HBD 3, PSA 138.35, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C(F)(F)F)NC1
InChIKey: GDQKDPHAGNWWNT-FCRYVSRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 541.61, ALogP 4.47, HBA 4, HBD 4, PSA 73.39, QED 0.37
Compound (SMILES): CON[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIKey: GWYUTDIWKSTOGJ-RVUATISTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.65, ALogP 3.02, HBA 6, HBD 5, PSA 94.65, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)[C@@H](O)c1cccc(Br)c1
InChIKey: UDGSAWZLOJKPDJ-XUSGNXJCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 581.9, ALogP 4.76, HBA 7, HBD 3, PSA 121.28, QED 0.29
Compound (SMILES): CO[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIKey: DOJVZNNOIXNFGO-RVUATISTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.63, ALogP 3.51, HBA 5, HBD 4, PSA 82.62, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: ORNPSHYZIGSMSG-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 658.33, ALogP 4.58, HBA 7, HBD 3, PSA 138.35, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
InChIKey: RJXIEHBFRZLGTH-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.62, ALogP 5.12, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1
InChIKey: QXNFPOMRKODYSK-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.58, ALogP 4.01, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(O)C1
InChIKey: XWEJEFXIDWSXKS-QDSWCARHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.61, ALogP 3.64, HBA 5, HBD 4, PSA 84.83, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1
InChIKey: AYXDUHYECACATH-RKZKBVABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 607.74, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C#N)NC1
InChIKey: ULNLDQZWKVRAMC-ASUDMDKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.62, ALogP 3.43, HBA 5, HBD 4, PSA 97.18, QED 0.45
Compound (SMILES): COC(=O)N[C@H]1CC[C@@](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIKey: HKHJJBDBPGVVKN-BVXNIFABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.66, ALogP 3.22, HBA 6, HBD 5, PSA 111.72, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2ccccn2)NC1
InChIKey: BSJBZWVNDMOBNC-OVKDWURHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 565.71, ALogP 4.37, HBA 6, HBD 5, PSA 98.31, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: QAZGXXFYHAMXIB-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 652.3, ALogP 4.52, HBA 6, HBD 3, PSA 138.35, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1
InChIKey: HDMDKNWBBJEOCB-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.59, ALogP 3.97, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1
InChIKey: PMWAUAFQTSGIKR-ZDCXKQOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.65, ALogP 3.8, HBA 4, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCOC1
InChIKey: WYAJCDWGUPQGAC-LHJLODMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.55, ALogP 2.85, HBA 6, HBD 3, PSA 88.41, QED 0.43
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: QPBXIXWCLDWHNJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 507.42, ALogP 4.77, HBA 6, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: OAWUNZLJZKZIPP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.01, ALogP 4.51, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](NC=O)NC1
InChIKey: DMGYNFKHNDPBJQ-RVUATISTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.63, ALogP 2.61, HBA 5, HBD 5, PSA 102.49, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: NPICNRXSUIQSCR-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 677.33, ALogP 4.83, HBA 7, HBD 3, PSA 138.35, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: BYJYBGAWEJWAIH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.01, ALogP 4.46, HBA 6, HBD 1, PSA 92.26, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCC1
InChIKey: LWWLSQSVRJIOFD-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.59, ALogP 4.73, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOC1
InChIKey: UETRWAZKCGRCEM-ZXABPTRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.52, ALogP 2.46, HBA 6, HBD 3, PSA 88.41, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1
InChIKey: XONCCTICAQCLTM-UJAFYSHSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 516.63, ALogP 3.33, HBA 4, HBD 4, PSA 107.69, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@@H](O)CC1
InChIKey: GJZNABCEATUZGN-NAVOWQOKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.62, ALogP 4.09, HBA 4, HBD 4, PSA 81.59, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](Nc2cccs2)NC1
InChIKey: CJNFIXOAWVPWLI-NFAPWKBDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.75, ALogP 5.04, HBA 6, HBD 5, PSA 85.42, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: XIBRIFALUALBJO-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 674.78, ALogP 5.1, HBA 7, HBD 3, PSA 138.35, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: FWIYDCVKDCHQKU-SFHVURJKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 705.33, ALogP 4.42, HBA 7, HBD 3, PSA 138.35, QED 0.23
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: AFKAKAHYZGKTTI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from CCK1R after 100 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.87, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@@H](CO)CC1
InChIKey: UITAFDSBPXSWKK-JXWHJRSQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 502.65, ALogP 4.34, HBA 4, HBD 4, PSA 81.59, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](NS(C)(=O)=O)NC1
InChIKey: MMCCCNBFTJJMNA-RVUATISTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 566.72, ALogP 2.41, HBA 6, HBD 5, PSA 119.56, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: WGLBHEKCPCUEDT-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8S from human CCK-1R after 100 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 668.75, ALogP 5.03, HBA 6, HBD 3, PSA 138.35, QED 0.24
Compound (SMILES): O=C1CCC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)C(=O)N1
InChIKey: DSLGFZDFZPKEGO-RHSMWYFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 530.49, ALogP 2.83, HBA 4, HBD 2, PSA 98.82, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccc[nH]c2=O)CC1
InChIKey: SRNUFLPARKRBGV-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 526.51, ALogP 3.88, HBA 3, HBD 2, PSA 85.51, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccn[nH]c2=O)CC1
InChIKey: FJPBDMFBVGVUFP-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 527.49, ALogP 3.27, HBA 4, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIKey: JBIBSZVZIAZPBO-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 566.53, ALogP 4.86, HBA 4, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1
InChIKey: JJTYWBMDLBXULI-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIKey: RCACDZUECGFLCL-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 567.52, ALogP 4.26, HBA 5, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c(=O)[nH]n1
InChIKey: ZEMAGZGUDVMJNC-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 541.52, ALogP 3.58, HBA 4, HBD 2, PSA 98.4, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]c2=O)CC1
InChIKey: RPBNPWUNODXFRC-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK 293 cells coexpressing human RAMP1 after 3 hrs by scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 603.59, ALogP 4.94, HBA 4, HBD 2, PSA 98.4, QED 0.4