lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-KFBHXPCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-GVAMVJHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1286.66
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-RUANNXQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5-beta1 integrin receptor in ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase from APP-transfected CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1442.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-RUANNXQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-RUANNXQISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 3949.45
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3949.45
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant CDK9/cyclin T (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H1 as substrate after 1 hr by gamma32P-ATP based liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant CDK5/p25 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H1 as substrate after 1 hr by gamma32P-ATP based liquid scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H1 as substrate after 1 hr by gamma32P-ATP based liquid scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Amylin receptor AMY1, CALCR/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY1R complex of CTR/RAMP1 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 0.02188 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3949.45
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H1 as substrate after 1 hr by gamma32P-ATP based liquid scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Amylin receptor AMY2; CALCR/RAMP2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY2R complex of CTR/RAMP2 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 3949.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 0.02951 nM (pChEMBL 10.529999732971191)
Descriptors: MW 3949.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Agonist activity at human CGRPR complex of CRLR/RAMP1 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 3949.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Agonist activity at human AM2R complex of CRLR/RAMP3 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 3949.45
Compound (SMILES): CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChIKey: MAUCONCHVWBMHK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NcoR2 expressed in sf9 cells using p53 residues 379-382 (RHKKAc) as substrate by fluorescence-based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 397.43, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-UUFOGBMJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-BYCGRBDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-KNAKGIHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-KFBHXPCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-GVAMVJHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1286.66
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase from APP-transfected CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-UUFOGBMJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-BYCGRBDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-KNAKGIHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-KFBHXPCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-GVAMVJHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1286.66
Compound (SMILES): CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-NGZCFLSTSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase from APP-transfected CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-UUFOGBMJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-BYCGRBDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-KNAKGIHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-KFBHXPCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-GVAMVJHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory activity against Gamma-secretase from APP-transfected CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-UUFOGBMJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-BYCGRBDESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-KNAKGIHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-KFBHXPCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-GVAMVJHNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory activity against Gamma-secretase from APP-transfected CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1442.85
Compound (SMILES): CC(C)(C)C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-WJDWOHSUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CC(C)=CCCC(C)=CCCC1=CCC2C(=O)OC(=O)C2C1
InChIKey: BZVOJBNKYQYFHZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.41, ALogP 4.5, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)C2=NOC(CCCCNc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIKey: XSWBDJJHLSCEQS-WHCXFUJUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 520.61, ALogP 1.61, HBA 8, HBD 5, PSA 174.87, QED 0.25
Compound (SMILES): c1cc2c(cn1)[C@@H]1N3CCC1(CC3)C2
InChIKey: VDPRNOVYVHJOKQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 186.26, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): c1cc2c(cn1)[C@]1(CCCN1)CC2
InChIKey: ZUOIZGUVVOQOLH-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 174.25, ALogP 1.61, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CN1CCC[C@@]12CCc1ccncc12
InChIKey: SMDHPOLPEFJKFZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 188.27, ALogP 1.95, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CC[C@@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: KGNPNVWVGXSHJT-RXMQYKEDSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.8, ALogP 2.26, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-WJDWOHSUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
InChIKey: MNJNPLVXBISNSX-WDNDVIMCSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIKey: ZAYVDODIKJTELC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.56, ALogP 5.89, HBA 6, HBD 1, PSA 45.98, QED 0.42
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells assessed as reduction in amyloidbeta42 level measured for 18 hrs by ELISA analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: YAWFYGTVVURIHY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.47, ALogP 4.84, HBA 6, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: FWRMNWUEZKGFJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.45, ALogP 8.27, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIKey: ZAYVDODIKJTELC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.56, ALogP 5.89, HBA 6, HBD 1, PSA 45.98, QED 0.42
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells assessed as reduction in amyloidbeta42 level measured for 18 hrs by ELISA analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: YAWFYGTVVURIHY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.47, ALogP 4.84, HBA 6, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: FWRMNWUEZKGFJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.45, ALogP 8.27, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIKey: ZAYVDODIKJTELC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.56, ALogP 5.89, HBA 6, HBD 1, PSA 45.98, QED 0.42
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells assessed as reduction in amyloidbeta42 level measured for 18 hrs by ELISA analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: YAWFYGTVVURIHY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.47, ALogP 4.84, HBA 6, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: FWRMNWUEZKGFJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.45, ALogP 8.27, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c(C)c1
InChIKey: ZAYVDODIKJTELC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.56, ALogP 5.89, HBA 6, HBD 1, PSA 45.98, QED 0.42