lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: HZFASAKJYOKIIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 2.91, HBA 9, HBD 2, PSA 102.67, QED 0.53
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: ZHNDWSFRNPTACV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.5, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIKey: BIXGZXGNRYXDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.49, ALogP 4.47, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: AEUMVOPMWFWBKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.92, ALogP 5.42, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)CCc1sc(Cc3ccccc3)nc1N2
InChIKey: PIIRLRCEPALJKZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 4.45, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIKey: MWURKMXQKGEUQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cncn1-c1ccc2c(c1)CCc1sc(Cc3ccc(F)cc3)nc1N2
InChIKey: IPVPDFKFNAWMMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)ccn1
InChIKey: GLGDBYLXQPBSPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.52, ALogP 5.95, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)ccn1
InChIKey: VITAEXDDTRXBCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 6.09, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)c(F)c4)nc2N3)ccn1
InChIKey: PCMKFNFWVVOWJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.5, ALogP 6.22, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)n1
InChIKey: FRJIVXAVDLNZRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.43, ALogP 3.66, HBA 6, HBD 1, PSA 60.56, QED 0.61
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1
InChIKey: GWIOSKNWHYKDKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.86, ALogP 4.61, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: LGACBXRBHHAKSE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.97, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-n4cnc(C)c4)ccc2C3=O)cc1
InChIKey: GGFWGRUHYCDYLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.49, ALogP 3.84, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: SUMIJYNXFQNURM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIKey: PIRCMEXOPRAHHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)cn1
InChIKey: GRMCXFXAFGCXTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.44, ALogP 4.48, HBA 5, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C1Nc2cc(-n3cnc(Cl)c3)ccc2Nc2nc(Cc3ccccc3)ccc21
InChIKey: HRNFQPBBICTXNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.86, ALogP 4.82, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)n1
InChIKey: BDVTZLVEUXPJQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.43, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1
InChIKey: MWDCICIYUHJDHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 4.61, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(C(C)c4ccccc4)nc2N3)cn1
InChIKey: DLVJZWNPQHUEFZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.47, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CC(c1ccccc1)c1ccc2c(n1)Nc1ccc(-n3cnc(Cl)c3)cc1NC2=O
InChIKey: HSPGPMSOFQXJKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIKey: JCXJUPGTOXNJCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.95, ALogP 4.97, HBA 8, HBD 2, PSA 89.25, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: GVZWJBACHKMERR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.98, ALogP 5, HBA 8, HBD 1, PSA 80.46, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCNC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: KXRFLRBMOABABP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488, ALogP 4.84, HBA 8, HBD 2, PSA 80.13, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: LZOXZXDSTXEKGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.98, ALogP 5.27, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: HZFASAKJYOKIIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 2.91, HBA 9, HBD 2, PSA 102.67, QED 0.53
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: ZHNDWSFRNPTACV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.5, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIKey: BIXGZXGNRYXDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.49, ALogP 4.47, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: AEUMVOPMWFWBKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.92, ALogP 5.42, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)CCc1sc(Cc3ccccc3)nc1N2
InChIKey: PIIRLRCEPALJKZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 4.45, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIKey: MWURKMXQKGEUQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cncn1-c1ccc2c(c1)CCc1sc(Cc3ccc(F)cc3)nc1N2
InChIKey: IPVPDFKFNAWMMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)ccn1
InChIKey: GLGDBYLXQPBSPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.52, ALogP 5.95, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)ccn1
InChIKey: VITAEXDDTRXBCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 6.09, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)c(F)c4)nc2N3)ccn1
InChIKey: PCMKFNFWVVOWJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.5, ALogP 6.22, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)n1
InChIKey: FRJIVXAVDLNZRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.43, ALogP 3.66, HBA 6, HBD 1, PSA 60.56, QED 0.61
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1
InChIKey: GWIOSKNWHYKDKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.86, ALogP 4.61, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: LGACBXRBHHAKSE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.97, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-n4cnc(C)c4)ccc2C3=O)cc1
InChIKey: GGFWGRUHYCDYLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.49, ALogP 3.84, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: SUMIJYNXFQNURM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIKey: PIRCMEXOPRAHHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)cn1
InChIKey: GRMCXFXAFGCXTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.44, ALogP 4.48, HBA 5, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C1Nc2cc(-n3cnc(Cl)c3)ccc2Nc2nc(Cc3ccccc3)ccc21
InChIKey: HRNFQPBBICTXNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.86, ALogP 4.82, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)n1
InChIKey: BDVTZLVEUXPJQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.43, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1
InChIKey: MWDCICIYUHJDHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 4.61, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(C(C)c4ccccc4)nc2N3)cn1
InChIKey: DLVJZWNPQHUEFZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.47, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CC(c1ccccc1)c1ccc2c(n1)Nc1ccc(-n3cnc(Cl)c3)cc1NC2=O
InChIKey: HSPGPMSOFQXJKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIKey: JCXJUPGTOXNJCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.95, ALogP 4.97, HBA 8, HBD 2, PSA 89.25, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: GVZWJBACHKMERR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.98, ALogP 5, HBA 8, HBD 1, PSA 80.46, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCNC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: KXRFLRBMOABABP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488, ALogP 4.84, HBA 8, HBD 2, PSA 80.13, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: LZOXZXDSTXEKGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.98, ALogP 5.27, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: HZFASAKJYOKIIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 2.91, HBA 9, HBD 2, PSA 102.67, QED 0.53
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: ZHNDWSFRNPTACV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.5, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIKey: BIXGZXGNRYXDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.49, ALogP 4.47, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: AEUMVOPMWFWBKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.92, ALogP 5.42, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)CCc1sc(Cc3ccccc3)nc1N2
InChIKey: PIIRLRCEPALJKZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 4.45, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIKey: MWURKMXQKGEUQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cncn1-c1ccc2c(c1)CCc1sc(Cc3ccc(F)cc3)nc1N2
InChIKey: IPVPDFKFNAWMMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)ccn1
InChIKey: GLGDBYLXQPBSPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.52, ALogP 5.95, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)ccn1
InChIKey: VITAEXDDTRXBCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 6.09, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)c(F)c4)nc2N3)ccn1
InChIKey: PCMKFNFWVVOWJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.5, ALogP 6.22, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)n1
InChIKey: FRJIVXAVDLNZRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.43, ALogP 3.66, HBA 6, HBD 1, PSA 60.56, QED 0.61
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1
InChIKey: GWIOSKNWHYKDKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.86, ALogP 4.61, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: LGACBXRBHHAKSE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.97, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-n4cnc(C)c4)ccc2C3=O)cc1
InChIKey: GGFWGRUHYCDYLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.49, ALogP 3.84, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: SUMIJYNXFQNURM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIKey: PIRCMEXOPRAHHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)cn1
InChIKey: GRMCXFXAFGCXTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.44, ALogP 4.48, HBA 5, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C1Nc2cc(-n3cnc(Cl)c3)ccc2Nc2nc(Cc3ccccc3)ccc21
InChIKey: HRNFQPBBICTXNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.86, ALogP 4.82, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)n1
InChIKey: BDVTZLVEUXPJQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.43, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1
InChIKey: MWDCICIYUHJDHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 4.61, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(C(C)c4ccccc4)nc2N3)cn1
InChIKey: DLVJZWNPQHUEFZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.47, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CC(c1ccccc1)c1ccc2c(n1)Nc1ccc(-n3cnc(Cl)c3)cc1NC2=O
InChIKey: HSPGPMSOFQXJKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIKey: JCXJUPGTOXNJCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.95, ALogP 4.97, HBA 8, HBD 2, PSA 89.25, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: GVZWJBACHKMERR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.98, ALogP 5, HBA 8, HBD 1, PSA 80.46, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCNC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: KXRFLRBMOABABP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488, ALogP 4.84, HBA 8, HBD 2, PSA 80.13, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: LZOXZXDSTXEKGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.98, ALogP 5.27, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): CNc1nc(Nc2ccc(-n3cncn3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: HZFASAKJYOKIIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.41, ALogP 2.91, HBA 9, HBD 2, PSA 102.67, QED 0.53
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells transfected with APP751 SWE clone 8.20 mutant assessed as inhibition of amyloid beta (1 to 42) production after 19 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: ZHNDWSFRNPTACV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.5, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIKey: BIXGZXGNRYXDIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.49, ALogP 4.47, HBA 6, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: AEUMVOPMWFWBKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.92, ALogP 5.42, HBA 5, HBD 1, PSA 42.74, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)CCc1sc(Cc3ccccc3)nc1N2
InChIKey: PIIRLRCEPALJKZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 4.45, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)cn1
InChIKey: MWURKMXQKGEUQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cncn1-c1ccc2c(c1)CCc1sc(Cc3ccc(F)cc3)nc1N2
InChIKey: IPVPDFKFNAWMMJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.49, ALogP 5.21, HBA 5, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)ccn1
InChIKey: GLGDBYLXQPBSPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.52, ALogP 5.95, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)cc4)nc2N3)ccn1
InChIKey: VITAEXDDTRXBCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 6.09, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCc2sc(Cc4ccc(F)c(F)c4)nc2N3)ccn1
InChIKey: PCMKFNFWVVOWJR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.5, ALogP 6.22, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)n1
InChIKey: FRJIVXAVDLNZRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.43, ALogP 3.66, HBA 6, HBD 1, PSA 60.56, QED 0.61
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1
InChIKey: GWIOSKNWHYKDKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.86, ALogP 4.61, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: LGACBXRBHHAKSE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.97, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-n4cnc(C)c4)ccc2C3=O)cc1
InChIKey: GGFWGRUHYCDYLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.49, ALogP 3.84, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: SUMIJYNXFQNURM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIKey: PIRCMEXOPRAHHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)cn1
InChIKey: GRMCXFXAFGCXTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.44, ALogP 4.48, HBA 5, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C1Nc2cc(-n3cnc(Cl)c3)ccc2Nc2nc(Cc3ccccc3)ccc21
InChIKey: HRNFQPBBICTXNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.86, ALogP 4.82, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)n1
InChIKey: BDVTZLVEUXPJQB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.43, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1
InChIKey: MWDCICIYUHJDHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 4.61, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(C(C)c4ccccc4)nc2N3)cn1
InChIKey: DLVJZWNPQHUEFZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.47, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CC(c1ccccc1)c1ccc2c(n1)Nc1ccc(-n3cnc(Cl)c3)cc1NC2=O
InChIKey: HSPGPMSOFQXJKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells assessed as inhibition of amyloid beta (1 to 42) production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIKey: JCXJUPGTOXNJCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.95, ALogP 4.97, HBA 8, HBD 2, PSA 89.25, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: GVZWJBACHKMERR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.98, ALogP 5, HBA 8, HBD 1, PSA 80.46, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCNC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: KXRFLRBMOABABP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488, ALogP 4.84, HBA 8, HBD 2, PSA 80.13, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIKey: LZOXZXDSTXEKGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity (unknown origin) assessed as amyloid-beta(1-42) production by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.98, ALogP 5.27, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cn1Cc1ccccc1
InChIKey: WSHKCQGPOQBZJI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.33, ALogP 2.7, HBA 3, HBD 1, PSA 60.91, QED 0.8