lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: VSPRMKGOKMURIX-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.53, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: FQAQRVNTFAVEMB-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.53, ALogP 3.9, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCCC(CCC)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: ABXVDHUTYIDONN-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 < 34.6 nM (pChEMBL 7.460999965667725)
Descriptors: MW 451.58, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CC(C)(C)C)s1
InChIKey: OTICQHIWXNAJOV-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.58, ALogP 5.43, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-RDJZCZTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-DOTOQJQBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: BGPGKMPFTDJIJH-WMZOPIPTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.53, ALogP 4.28, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C)s1
InChIKey: NCCMPCXJSBTVBC-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.45, ALogP 3.5, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(CC)s1
InChIKey: ZFSPCKGRLFLVFF-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.48, ALogP 3.76, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)=O)s1
InChIKey: GSFDWVOORLBSMD-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.46, ALogP 3.4, HBA 5, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RUFBLSPSBYUDAO-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.5, ALogP 2.9, HBA 5, HBD 3, PSA 91.32, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)(C)O)s1
InChIKey: FUIQEFAUOQZFBZ-CMPLNLGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 371.5, ALogP 2, HBA 6, HBD 4, PSA 111.55, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)C(=O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RQDNLKKGYGNSAR-NSHDSACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.49, ALogP 3.11, HBA 5, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: MZAPDYQWIGAEQO-FCHUYYIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.07, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DJWUDIFTUQYCIR-TZIWHRDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.06, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-YLGOGADGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-BQFCYCMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-RYRKJORJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: XSHZFWXNHJNUBT-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 495.64, ALogP 5.32, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: ZANJNSDVAJGSLB-LFABVHOISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 509.66, ALogP 5.98, HBA 5, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-JXFKEZNVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COC(C)(C)CCCC(C)c1cnc(NC(=O)[C@H](C)NC(=O)CCc2cc(F)cc(F)c2)s1
InChIKey: MPXNYRBVXQWUHY-LYKKTTPLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 481.61, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: BTJLPORGNBDFMK-IGGKNEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 441.64, ALogP 3.82, HBA 6, HBD 4, PSA 111.55, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-BSRYDQRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-XYJFISCASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-SOLBZPMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN)s1
InChIKey: XSSUNYOTSJFODB-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 382.44, ALogP 2.35, HBA 5, HBD 3, PSA 97.11, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NC)s1
InChIKey: DHQUNLBGYOSXPK-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.52, ALogP 3.48, HBA 5, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CNCC)s1
InChIKey: CFMOTHAWMAIEHH-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 410.49, ALogP 3, HBA 5, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC)s1
InChIKey: KOUSVVALQNCETE-TYJDENFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.54, ALogP 3.87, HBA 5, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(F)(F)F)s1
InChIKey: UCUDEDZIYPIDMZ-NBFOKTCDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 492.51, ALogP 4.41, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: NZXZPEFWHYKCMH-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NC(C)C)s1
InChIKey: LBRVZRHWWSHEBP-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 438.54, ALogP 3.95, HBA 5, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCCNC(C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: IYODMMGZTGSKGN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.57, ALogP 4.34, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCCCNC(C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C
InChIKey: SSZBTLPIKPHKPX-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.6, ALogP 4.65, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)C)s1
InChIKey: UQQWKEALQOHHIX-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 452.57, ALogP 4.19, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta-40 production by cell free assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCC(C)(C)C)s1
InChIKey: VUKOKFLOANDLIU-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)C)s1
InChIKey: DIAWNMMXXFCLKG-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 3, PSA 83.12, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)C)s1
InChIKey: ZZJSZMTWFYMNNJ-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.63, ALogP 4.89, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCCC(C)(C)C)s1
InChIKey: CMGLQXSBGCUAAB-FUBQLUNQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 480.63, ALogP 4.97, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCCC(C)(C)C)s1
InChIKey: AUHIFWMBYZBSOK-MBABXSBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.65, ALogP 5.28, HBA 5, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N(C)C)s1
InChIKey: JEBOHMDITPRILC-RUINGEJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.54, ALogP 3.82, HBA 5, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1
InChIKey: ROTMTHJHXSDEQP-MRNPHLECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.59, ALogP 4.74, HBA 5, HBD 3, PSA 83.12, QED 0.37
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N[C@H](C(=O)OC)C(C)C)s1
InChIKey: RQLAKYBZGRKAMC-KNVJRODRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.61, ALogP 3.74, HBA 7, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): CCCCN(CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: WOOMNCKEYUWJFD-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 466.6, ALogP 4.51, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCCC2)s1
InChIKey: LNWFRQFAJKYOTN-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 450.56, ALogP 4.04, HBA 5, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN2CCOCC2)s1
InChIKey: ZVZKSTFCROUTRV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.53, ALogP 2.72, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)N2CCOCC2)s1
InChIKey: BHMZKSMLPYGIEY-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.55, ALogP 3.28, HBA 6, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)N2CCN(C)CC2)s1
InChIKey: YTOWKDLRTMAILU-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.62, ALogP 3.5, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)C)s1
InChIKey: VLJBYLPIUUYIMX-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 395.48, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: VSPRMKGOKMURIX-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.53, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: FQAQRVNTFAVEMB-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.53, ALogP 3.9, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCCC(CCC)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIKey: ABXVDHUTYIDONN-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.58, ALogP 5.57, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CC(C)(C)C)s1
InChIKey: OTICQHIWXNAJOV-IBYPIGCZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.58, ALogP 5.43, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-RDJZCZTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)Nc1ncc(C(O)(CC)CC)s1
InChIKey: ITBUGKSWVOSSJM-DOTOQJQBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.55, ALogP 3.11, HBA 6, HBD 4, PSA 111.55, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1
InChIKey: BGPGKMPFTDJIJH-WMZOPIPTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 439.53, ALogP 4.28, HBA 5, HBD 3, PSA 91.32, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C)s1
InChIKey: NCCMPCXJSBTVBC-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.45, ALogP 3.5, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(CC)s1
InChIKey: ZFSPCKGRLFLVFF-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.48, ALogP 3.76, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)=O)s1
InChIKey: GSFDWVOORLBSMD-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 409.46, ALogP 3.4, HBA 5, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RUFBLSPSBYUDAO-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.5, ALogP 2.9, HBA 5, HBD 3, PSA 91.32, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)(C)O)s1
InChIKey: FUIQEFAUOQZFBZ-CMPLNLGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 371.5, ALogP 2, HBA 6, HBD 4, PSA 111.55, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)C(=O)C(C)(C)C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: RQDNLKKGYGNSAR-NSHDSACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 353.49, ALogP 3.11, HBA 5, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COc1ccc(-c2cnc3ccc(NCc4cccnc4)nn23)cc1
InChIKey: HJWILQGSEREKTM-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 331.38, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): c1cncc(CNc2ccc3ncc(-c4ccncc4)n3n2)c1
InChIKey: OEFPVLZQWCFOQS-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.34, ALogP 2.8, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CN(C)c1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: FJHIWTMAONNZST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.56, ALogP 3.34, HBA 9, HBD 2, PSA 95.51, QED 0.62
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: KDCLKSQWABSKKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.51, ALogP 3.28, HBA 9, HBD 2, PSA 101.5, QED 0.64
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(-c6ccccc6)nn5)cc43)sc2C(=O)N1
InChIKey: XGTSXSXOYSMLKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.59, ALogP 4.94, HBA 8, HBD 2, PSA 92.27, QED 0.42
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1
InChIKey: OLPYULLNILMXSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.59, ALogP 2.6, HBA 9, HBD 2, PSA 95.51, QED 0.59
Compound (SMILES): CN(Cc1cc(-c2ccccc2Cl)no1)C(=O)C1CCNCC1
InChIKey: CYVLVDMCSIBANZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.82, ALogP 2.95, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: ZYSDUCLOQUOUSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.8, ALogP 3.78, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3Cl)no2)cnn1C1CCNCC1
InChIKey: QRRFQNFXXUZNAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.83, ALogP 4.09, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SKURQMYUAVUACG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5608 nM (pChEMBL 5.25)
Descriptors: MW 579.59, ALogP 7.95, HBA 6, HBD 3, PSA 96.76, QED 0.18
Compound (SMILES): O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CCC/C1=C\c1ccc(C(F)(F)F)cc1
InChIKey: HQWXBYVYIALXBO-UNZYHPAISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 410.36, ALogP 6.94, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)CCC/C1=C\c1cccc(Cl)c1
InChIKey: YLYVKSBWJVLOJI-OTYYAQKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 343.25, ALogP 6.21, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CN)ncn3)cccc2s1
InChIKey: DSDNXEJLHIPCBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 502.48, ALogP 4.42, HBA 8, HBD 3, PSA 132.12, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CN(C)C)ncn3)cccc2s1
InChIKey: PXLFKRWJLYGHNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 530.53, ALogP 5.02, HBA 8, HBD 2, PSA 109.34, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)CCN(C)C)ncn3)cccc2s1
InChIKey: MNIRXWZHOBNBKW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ influx by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.56, ALogP 5.41, HBA 8, HBD 2, PSA 109.34, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1
InChIKey: JFUVFUCRMGFVPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.94, ALogP 3.74, HBA 5, HBD 3, PSA 141.08, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: NIPHPZHHUCNETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.97, ALogP 3.5, HBA 6, HBD 3, PSA 150.31, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: FYIPIRTZBJMPOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIKey: UUADAIORLKKMNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.92, ALogP 4.18, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ILIWVAFIMXCJTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.53, ALogP 5.48, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): CC1CC(C)CN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIKey: INZNENROAMTTFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.58, ALogP 5.97, HBA 5, HBD 0, PSA 43.18, QED 0.32
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCOCC2)cc1
InChIKey: ADHCEOHLWFBYCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 432.5, ALogP 4.33, HBA 6, HBD 0, PSA 52.41, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: ARXNIOQXGVZLSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.47, ALogP 2.4, HBA 7, HBD 0, PSA 88.39, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: UEAHPYUFKBXCRO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZBQIOQIGANFSPB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.89, ALogP 3.05, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GWZIFPKRIRJTOK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.44, ALogP 3.41, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4cccnc4)nn23)cc1
InChIKey: IFIPOWAFURAJLX-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.36, ALogP 3.28, HBA 6, HBD 1, PSA 78.9, QED 0.62
Compound (SMILES): CN(Cc1cccnc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: PCQZVFNAPYYOPY-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.39, ALogP 3.3, HBA 6, HBD 0, PSA 70.11, QED 0.57
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: MIPVTXOQSABPPN-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.39, ALogP 4.04, HBA 5, HBD 0, PSA 57.22, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCC4CCCO4)nn23)cc1
InChIKey: XNXUAUVDPXAUGI-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.37, ALogP 2.86, HBA 6, HBD 1, PSA 75.24, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: ZECHSASRXYGVKD-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.34, ALogP 3.09, HBA 5, HBD 1, PSA 66.01, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)N(c3nc5c(s3)C(=O)NC(C)(C)C5)CCO4)nn2)CC1
InChIKey: ABVGSFPPWPDZDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.62, ALogP 2.95, HBA 9, HBD 1, PSA 86.72, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: WMJZYHJQSGVYFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 436.54, ALogP 3.26, HBA 8, HBD 1, PSA 83.48, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: IUIUQKJOSPLBLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.5, ALogP 3.2, HBA 8, HBD 1, PSA 89.47, QED 0.69
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N)nn5)cc43)sc2C(=O)N1
InChIKey: ZUYDFKYSXSOHGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.49, ALogP 2.78, HBA 8, HBD 2, PSA 106.26, QED 0.67
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(=O)O)cc2C4)cc1
InChIKey: JAPYKMPFTWTYIJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.48, ALogP 6.45, HBA 1, HBD 2, PSA 53.09, QED 0.37
Compound (SMILES): CCCCc1ccc(-c2ccc3c4c([nH]c3c2)-c2ccc(C(N)=O)cc2C4)cc1
InChIKey: OVTMXHIDPSZPAY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells by kinase activation based reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.49, ALogP 5.85, HBA 1, HBD 2, PSA 58.88, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1I
InChIKey: LEOLFBXVVLSDHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 422.27, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1ccc(-c2cc(-c3cnn(C4CCNCC4)c3)on2)cc1
InChIKey: QOQQEIHTIBVBCO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 3.13, HBA 5, HBD 1, PSA 55.88, QED 0.81
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3)no2)cnn1C1CCNCC1
InChIKey: XOFIFFNLXAVCSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.38, ALogP 3.44, HBA 5, HBD 1, PSA 55.88, QED 0.81
Compound (SMILES): Fc1cccc(Cl)c1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: LSNVYEZSGUMHPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of human alpha4beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 346.79, ALogP 3.92, HBA 5, HBD 1, PSA 55.88, QED 0.78