lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQQITKQBGQWYHL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.5, ALogP 1.58, HBA 11, HBD 1, PSA 110.89, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GZHDTPNNJPPQMX-HNQOAHQDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by microplate reader analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1030.41
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): FC(F)c1nc2c(OCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QWXMIWGVRDPXHK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.58, ALogP 1.53, HBA 12, HBD 0, PSA 103.13, QED 0.41
Compound (SMILES): NCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GGMKDASHUMEVNZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.52, ALogP 1.55, HBA 11, HBD 1, PSA 116.68, QED 0.47
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): FC(F)c1nc2c(OCCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXXGDTMRTPIXCH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.61, ALogP 1.92, HBA 12, HBD 0, PSA 103.13, QED 0.36
Compound (SMILES): CN(C)CC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: IOTIUGYNYBMKTG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.57, ALogP 1.12, HBA 12, HBD 1, PSA 114.13, QED 0.43
Compound (SMILES): OC(COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)CN1CCOCC1
InChIKey: CSAWVAZRNMMTSW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 576.61, ALogP 0.89, HBA 13, HBD 1, PSA 123.36, QED 0.39
Compound (SMILES): CN(C)CCNc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GBBTUGFVODHLMQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.56, ALogP 1.79, HBA 11, HBD 1, PSA 96.7, QED 0.49
Compound (SMILES): NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ARJDNQSALXPWIX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 489.49, ALogP 0.72, HBA 11, HBD 2, PSA 136.55, QED 0.51
Compound (SMILES): CN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AIUJZPOHOJAKBW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 517.54, ALogP 1.32, HBA 11, HBD 1, PSA 113.77, QED 0.49
Compound (SMILES): NCCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXMKVTABFIPUEY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 503.51, ALogP 1.11, HBA 11, HBD 2, PSA 136.55, QED 0.48
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OTMIIELEBXHCJR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.57, ALogP 1.71, HBA 11, HBD 1, PSA 113.77, QED 0.46
Compound (SMILES): OCC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YCVKHDKWZXXMCB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.5, ALogP 0.55, HBA 12, HBD 2, PSA 131.12, QED 0.44
Compound (SMILES): NCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZARNLYIBOHXAIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.49, ALogP 1.16, HBA 11, HBD 1, PSA 116.68, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQKQVUXNVLTSTL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.54, ALogP 1.76, HBA 11, HBD 0, PSA 93.9, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HRVOSSXXUGOJLP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.46, ALogP 1.28, HBA 11, HBD 1, PSA 127.96, QED 0.51
Compound (SMILES): OCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AWZJYBJOMCIDDP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.47, ALogP 1.19, HBA 11, HBD 1, PSA 110.89, QED 0.53
Compound (SMILES): OCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQQITKQBGQWYHL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.5, ALogP 1.58, HBA 11, HBD 1, PSA 110.89, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76