lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells by reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: XVAVMJOGVXZLFO-CISYCMJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.48, ALogP 4.12, HBA 4, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-GMTBNIFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-RYDFDWSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-WNSKOXEYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): C[C@H](C(=O)NCc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YMPVSJOLUDGEGQ-CMJOXMDJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.48, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(N)=O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IUIRBKIMXSJHIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.38, ALogP 1.61, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: VRYUYXCAJGNNHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 427.5, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C(=O)NC(C)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: CDCUNFFVHNXVSW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.53, ALogP 4, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC1CCc2ccccc21)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: HSUDJYJGWBMESB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.93, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C(=O)NC(CO)c1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MTPJBVCVEZMXMP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.53, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)NC(C)(C)c1ccccc1
InChIKey: HFJZRWCWCVNTKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.56, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CCOCCNC(=O)C(C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: SWRVIVLGYFWSGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.49, ALogP 2.28, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C(=O)NCC1CC1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: MPZATXFDQOSKQF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.47, ALogP 2.65, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CC(C(=O)NCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QFXOFAZGWOMTPP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.4, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: RNMFABUEABNDQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 433.43, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: IRDXXXQQURUGJA-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.41, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@H](OC(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: YQNSNYJLKVSHGQ-SJCJKPOMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as amyloid-beta40 peptide production in HEK293 cells by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.41, ALogP 3.8, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-4-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 complex using Ub-Rho as substrate by qHTS assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63