lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta40 level by electrochemiluminescent analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase mediated cleavage of NotchdeltaE in human HeLa cells assessed as release of Notch intracellular domain level by luminescence based luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2c(OCC)cc(Cl)cc2[C@H](O)c2ccccc2OC)C1
InChIKey: LIICRHZFJGDJMH-WKRVVKTRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 617.18, ALogP 5.79, HBA 7, HBD 1, PSA 105.61, QED 0.3
Compound (SMILES): CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIKey: OMUCCFWFAYQSKF-GDLZYMKVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 589.13, ALogP 5.31, HBA 6, HBD 2, PSA 116.61, QED 0.37
Compound (SMILES): CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: HFJSVTAXTAZKIH-AFJIDDCJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 589.13, ALogP 5.31, HBA 6, HBD 2, PSA 116.61, QED 0.37
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: JDTXKBCPQWOGDH-WTYVLRPYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 559.1, ALogP 5.22, HBA 5, HBD 2, PSA 107.38, QED 0.44
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(Cl)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: QLTUJDTZFHREMI-XRHLQHRESA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 579.52, ALogP 5.57, HBA 5, HBD 2, PSA 107.38, QED 0.4
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: CLELLBMJLWSCHW-URAOTHONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 603.16, ALogP 5.7, HBA 6, HBD 2, PSA 116.61, QED 0.34
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCCCO)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: AMWSZGDXRFMUNX-URAOTHONSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 619.16, ALogP 4.67, HBA 7, HBD 3, PSA 136.84, QED 0.28
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCCC(C)(C)O)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: FQINGGJEAGSQPJ-WKRVVKTRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 647.21, ALogP 5.45, HBA 7, HBD 3, PSA 136.84, QED 0.26
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCC(C)(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: QLESLSWFDOITID-WKRVVKTRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 631.21, ALogP 6.34, HBA 6, HBD 2, PSA 116.61, QED 0.3
Compound (SMILES): COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCC(C)(C)CO)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: BYZHPRQGQDAZSO-WKRVVKTRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in Wistar Charles River rat assessed as formation of squalene using [3H]FPP as substrate after 20 mins by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 647.21, ALogP 5.31, HBA 7, HBD 3, PSA 136.84, QED 0.27
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: OZLBZTVVEQQRSA-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(S(=O)(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XUIPDSGIGVEFEK-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.53, ALogP 3.39, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): CN1C[C@@H](COc2ccc(NC(=O)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XBQDNUNBWGAMTQ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)N(C)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: FEGSJJBRMHDBTF-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 3.87, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CCN(C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1)c1cccc(CC(=O)O)c1
InChIKey: BJVBKRYJOXRBAD-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.53, ALogP 4.26, HBA 5, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: ITVNLYSUGGIKNZ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIKey: FMADXGQIHYZRHF-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.92, ALogP 4.5, HBA 5, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1C
InChIKey: WPIXAMNBYQUUCI-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: BXGGCTPCRSAPDB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1
InChIKey: LYNRZWODOXOKCD-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O
InChIKey: OWBNTQMFBMKONW-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: JQMYGQPTFIVYCP-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1F
InChIKey: VOARYSGSCSJFJB-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(F)cc(CC(=O)O)c1
InChIKey: WYGORWBKEKKXDY-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1ccc(F)c(CC(=O)O)c1
InChIKey: HQZSKUFYKQHNFM-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.49, ALogP 4.29, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O
InChIKey: NAGFMRPTNOHLQL-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 476.53, ALogP 4.16, HBA 6, HBD 2, PSA 97.33, QED 0.5
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VJRYDTORUXFXST-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)c1
InChIKey: DJKMTKPWOQBKSW-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O
InChIKey: MROUCNNGCDBWSW-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.95, ALogP 4.8, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
InChIKey: NYJIUFYVDCEUIV-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
InChIKey: INJUIJYGLDYSDZ-SFHVURJKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O
InChIKey: HMYLRZCRBNWSRN-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]PGD2 from mouse prostanoid DP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 496.95, ALogP 4.5, HBA 6, HBD 2, PSA 97.33, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: COJNJPQLAUCEQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 402.41, ALogP 3.69, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)cc(I)c1OCC(N)=O
InChIKey: COQGXNDIMGWREP-UDWIEESQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET assessed as [33P]gamma-ATP incorporation into KKKSPGEYVNIEFC substrate after 40 mins by scintillation counting
Measurement: IC50 = 7038 nM (pChEMBL 5.150000095367432)
Descriptors: MW 573.41, ALogP 4.6, HBA 6, HBD 2, PSA 103.01, QED 0.32
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1/C(=O)Nc2cc(C(=O)NCCCN3CCC[C@H]3CO)cc(Br)c21
InChIKey: NEHRZOYCYVGCTF-IBGZPJMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 584.47, ALogP 1.98, HBA 7, HBD 4, PSA 132.36, QED 0.26
Compound (SMILES): COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O
InChIKey: WCKMSFNPVFDJKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.37, ALogP 4.33, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1C.O=C(O)C(=O)O
InChIKey: YIPKYYGOQYRLNA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1cc2c(Cc3ccc(SC)cc3)nccc2cc1OCCF.O=C(O)C(=O)O
InChIKey: XCTPELQVFVZYJA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 357.45, ALogP 4.9, HBA 4, HBD 0, PSA 31.35, QED 0.56
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1F.O=C(O)C(=O)O
InChIKey: WOFMFJTVAPLSQX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.37, ALogP 4.33, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1C.O=C(O)C(=O)O
InChIKey: CLIOLFHGONFSEU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1cc2ccnc(Cc3ccc(SC)cc3)c2cc1OCCF.O=C(O)C(=O)O
InChIKey: HLVYLDJVJFJXDR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.45, ALogP 4.9, HBA 4, HBD 0, PSA 31.35, QED 0.56
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)c(F)c1.O=C(O)C(=O)O
InChIKey: VAVZVFCNHZDNIJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.37, ALogP 4.33, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1Cc1nccc2cc(OC)c(OCCF)cc12.O=C(O)C(=O)O
InChIKey: GRVBWYKCNBCOLY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.28, ALogP 4.95, HBA 4, HBD 0, PSA 40.58, QED 0.54
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1Br.O=C(O)C(=O)O
InChIKey: PNVHQAXWVFTZSF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 420.28, ALogP 4.95, HBA 4, HBD 0, PSA 40.58, QED 0.54
Compound (SMILES): COc1cc2ccnc(Cc3cccc(F)c3)c2cc1OCCF.O=C(O)C(=O)O
InChIKey: ZATKFXIYQNOAHB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.35, ALogP 4.32, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1OCCF.O=C(O)C(=O)O
InChIKey: WZDDNURZOKHSHC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.43, ALogP 4.54, HBA 5, HBD 0, PSA 49.81, QED 0.5
Compound (SMILES): COc1ccc(OC)c(Cc2nccc3cc(OC)c(OCCF)cc23)c1.O=C(O)C(=O)O
InChIKey: UKPOPCGUHZXFSY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OCCF)cc23)ccc1F.O=C(O)C(=O)O
InChIKey: BIEPPTSMIXZWBL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.37, ALogP 4.33, HBA 4, HBD 0, PSA 40.58, QED 0.63
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OC)c(OCCF)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: GSHGWJGHTLCIDR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc(Cc2nccc3cc(OC)c(OCCF)cc23)ccc1OCCF.O=C(O)C(=O)O
InChIKey: LKZZSPZFEYLPRG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 403.43, ALogP 4.54, HBA 5, HBD 0, PSA 49.81, QED 0.5
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: DBRVTFPQWYWJMY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.41, ALogP 4.2, HBA 5, HBD 0, PSA 49.81, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3ccc(OCCOCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIKey: AEMDZDYBQVQFFL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.46, ALogP 4.22, HBA 6, HBD 0, PSA 59.04, QED 0.44
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.O=C(O)C(=O)O
InChIKey: APPGRRPQVWDLLC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Nc1ccc2cccc(Br)c2n1
InChIKey: JCZCFNGKDJIKQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 540000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1ccc2ccc(Br)cc2n1
InChIKey: VKPJHDQCHZUELB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 266000 nM (pChEMBL 3.5799999237060547)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1ccc2c(Br)cccc2n1
InChIKey: KBQIVWNPOZQTTE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 209000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Nc1ccc2cc(-c3ccsc3)ccc2n1
InChIKey: SKHMHSCEONTQTF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Nc1ccc2cc(-c3ccccc3)ccc2n1
InChIKey: JMQQPOWQXSLUPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ccc2c1
InChIKey: CGNIKISUVFSKGJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 234.3, ALogP 3.79, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Nc1ccc2cc(-c3ccccc3Cl)ccc2n1
InChIKey: CLWNPHZHMCTISO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 254.72, ALogP 4.14, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1ccc2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: NGUCVVFVOGTYPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 254.72, ALogP 4.14, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1ccc2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: CAWHKPJUIVRGRJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 254.72, ALogP 4.14, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1ccc2cc(C3CCCCC3)ccc2n1
InChIKey: BHVZMOQDUOPYBI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 296000 nM (pChEMBL 3.5299999713897705)
Descriptors: MW 226.32, ALogP 3.86, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1
InChIKey: IFUYBWIZKMAADM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.41, ALogP 4.88, HBA 2, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): CN(C(=O)CCc1cc2ccccc2nc1N)C1CCCCC1
InChIKey: GRFOHUBBUMAJMM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 311.43, ALogP 3.54, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1
InChIKey: GIIJYEDQRPSYMU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 401.55, ALogP 5.52, HBA 3, HBD 1, PSA 59.22, QED 0.61
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC3CCCCC3)cc2c1
InChIKey: JBOWUKRDBGMOJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.53, ALogP 5.17, HBA 3, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1
InChIKey: WHCBVAPBSFXPHD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.55, ALogP 5.42, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1
InChIKey: YOUIXYWUUXULRM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 3.45, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCCCC3)cc2c1
InChIKey: MQOILMOKFLJWRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 415.58, ALogP 5.67, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCC3CCCCC3)cc2c1
InChIKey: MQOILMOKFLJWRN-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.58, ALogP 5.67, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@H](C)C(=O)NCC3CCCCC3)cc2c1
InChIKey: MQOILMOKFLJWRN-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.58, ALogP 5.67, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
InChIKey: SHGMHNFVZNZZBT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.61, ALogP 6.06, HBA 3, HBD 2, PSA 68.01, QED 0.48