lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(N2CCC(F)(F)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: UDMSEIUBTPBILD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.42, ALogP 3.1, HBA 6, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): COc1nc(N2CCCOCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: UNQVKADEIBFAEA-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.44, ALogP 2.1, HBA 7, HBD 1, PSA 85.81, QED 0.87
Compound (SMILES): COc1nc(N2CCCCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: OUJIRFWVPYPTHO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 336.44, ALogP 2.86, HBA 6, HBD 1, PSA 76.58, QED 0.89
Compound (SMILES): COc1nc(N2CC(F)(F)C2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: ADUWFEHREZRCTH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.36, ALogP 2.32, HBA 6, HBD 1, PSA 76.58, QED 0.88
Compound (SMILES): COc1nc(N2CCOCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: CSGXPNOGAZPVOX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.41, ALogP 1.71, HBA 7, HBD 1, PSA 85.81, QED 0.87
Compound (SMILES): COCCN(C)c1nc(OC)c(NC(=O)CC(C)(C)C)c(OC)n1
InChIKey: RZADTOGEDSSOIX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.42, ALogP 1.95, HBA 7, HBD 1, PSA 85.81, QED 0.77
Compound (SMILES): COc1nc(N2CCC(OC(C)C)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: GGVSCRINGSNJFB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.52, ALogP 3.26, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): COc1nc(N2CC(OC)C2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: OTWSPUIKNJVKBF-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.41, ALogP 1.7, HBA 7, HBD 1, PSA 85.81, QED 0.84
Compound (SMILES): COc1nc(N2C[C@@H]3C[C@H]2CO3)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: PDEHAXXTSJZZTG-QWRGUYRKSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.81, QED 0.87
Compound (SMILES): COc1nc(N2CC3(COC3)C2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: RCAHCEKSWSAUGK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 9187 nM (pChEMBL 5.039999961853027)
Descriptors: MW 350.42, ALogP 1.71, HBA 7, HBD 1, PSA 85.81, QED 0.86
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CCC1CCCC1
InChIKey: IZNGQGAQYXZWFD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.5, ALogP 3.02, HBA 7, HBD 1, PSA 85.81, QED 0.73
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC1CCCCC1
InChIKey: LQEXJDNYURDVPL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.5, ALogP 3.02, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CCC(C)C
InChIKey: RBOXJZJAJOZKAZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC1CCCC1
InChIKey: JYDIFZAZOBIEIZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.47, ALogP 2.63, HBA 7, HBD 1, PSA 85.81, QED 0.78
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)C
InChIKey: WLRCFJPLUWMENY-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.44, ALogP 2.09, HBA 7, HBD 1, PSA 85.81, QED 0.8
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)cc(F)c3)CCO4)CC2)ccn1
InChIKey: MVHNEYBJKHGPPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: BZLFIPHWLWRNRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.92, ALogP 4.14, HBA 7, HBD 1, PSA 66.41, QED 0.63
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1
InChIKey: ZDQMWYMKIJGJNB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1
InChIKey: QHOYBSRZOHYXHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIKey: COUFGTNLBNJCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.5, ALogP 4.39, HBA 9, HBD 1, PSA 84.87, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIKey: YZZHGHAMABZSAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.95, ALogP 4.44, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIKey: GVEQSOCEVMIXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.47, ALogP 3.91, HBA 8, HBD 1, PSA 75.64, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1
InChIKey: LJIUZNSCZLHTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1
InChIKey: XGTIADVQXSFLRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIKey: KZQHKMKBAZNTMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.49, ALogP 4.65, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1
InChIKey: CVKMRCAPNRPCPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.63, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIKey: LBLSLSOENGWIHL-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.48, ALogP 4.08, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1/CoREST using 10-acetyl-3,7-dihydroxyphenoxazine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.3/7.5 expressed in CHOK1 cells
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Activation of human Kv7.1/KCNE1 expressed in CHOK1 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1/CoREST (unknown origin) assessed as residual activity for 30 mins to 4 hrs by fluorescence based assay relative to control
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2/member 3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88943
Assay: Activation of rat Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 45 mins by fluorescence assay based continuous assay protocol
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIKey: AXAUXMXVFLCQQK-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR1 co-expressed in insect cells by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.48, ALogP 3.99, HBA 8, HBD 2, PSA 128.97, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal GST-tagged p110 alpha/untagged p85 alpha expressed in baculovirus infected insect Sf9 cells using PI:3PS as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected insect Sf9 cells incubated for 2 hrs by kinase-glo assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-glo assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: SZMJVTADHFNAIS-BJMVGYQFSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 residus) using Ac-peptide as substrate incubated for 60 mins by fluorometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 end residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PI3K p110beta/untagged p85alpha expressed in baculovirus infected insect Sf9 cells by ADP-Glo luminescent assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-c1cnc(C)o1
InChIKey: LWCVAPYVEVTRGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.35, ALogP 6.15, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)cc(F)c3)CCO4)CC2)ccn1
InChIKey: MVHNEYBJKHGPPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: BZLFIPHWLWRNRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.92, ALogP 4.14, HBA 7, HBD 1, PSA 66.41, QED 0.63
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1
InChIKey: ZDQMWYMKIJGJNB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1
InChIKey: QHOYBSRZOHYXHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIKey: COUFGTNLBNJCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.5, ALogP 4.39, HBA 9, HBD 1, PSA 84.87, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIKey: YZZHGHAMABZSAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.95, ALogP 4.44, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIKey: GVEQSOCEVMIXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.47, ALogP 3.91, HBA 8, HBD 1, PSA 75.64, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1
InChIKey: LJIUZNSCZLHTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1
InChIKey: XGTIADVQXSFLRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIKey: KZQHKMKBAZNTMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.49, ALogP 4.65, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1
InChIKey: CVKMRCAPNRPCPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.63, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-c1cnc(C)o1
InChIKey: LWCVAPYVEVTRGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.35, ALogP 6.15, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)cc(F)c3)CCO4)CC2)ccn1
InChIKey: MVHNEYBJKHGPPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: BZLFIPHWLWRNRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.92, ALogP 4.14, HBA 7, HBD 1, PSA 66.41, QED 0.63
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1
InChIKey: ZDQMWYMKIJGJNB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1
InChIKey: QHOYBSRZOHYXHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIKey: COUFGTNLBNJCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.5, ALogP 4.39, HBA 9, HBD 1, PSA 84.87, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIKey: YZZHGHAMABZSAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.95, ALogP 4.44, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIKey: GVEQSOCEVMIXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.47, ALogP 3.91, HBA 8, HBD 1, PSA 75.64, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1
InChIKey: LJIUZNSCZLHTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1
InChIKey: XGTIADVQXSFLRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIKey: KZQHKMKBAZNTMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.49, ALogP 4.65, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1
InChIKey: CVKMRCAPNRPCPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.63, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-c1cnc(C)o1
InChIKey: LWCVAPYVEVTRGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.35, ALogP 6.15, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)cc(F)c3)CCO4)CC2)ccn1
InChIKey: MVHNEYBJKHGPPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: BZLFIPHWLWRNRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.92, ALogP 4.14, HBA 7, HBD 1, PSA 66.41, QED 0.63
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1
InChIKey: ZDQMWYMKIJGJNB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1
InChIKey: QHOYBSRZOHYXHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIKey: COUFGTNLBNJCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.5, ALogP 4.39, HBA 9, HBD 1, PSA 84.87, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIKey: YZZHGHAMABZSAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.95, ALogP 4.44, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIKey: GVEQSOCEVMIXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.47, ALogP 3.91, HBA 8, HBD 1, PSA 75.64, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1
InChIKey: LJIUZNSCZLHTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1
InChIKey: XGTIADVQXSFLRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIKey: KZQHKMKBAZNTMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.49, ALogP 4.65, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1
InChIKey: CVKMRCAPNRPCPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.63, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-c1cnc(C)o1
InChIKey: LWCVAPYVEVTRGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.35, ALogP 6.15, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)cc(F)c3)CCO4)CC2)ccn1
InChIKey: MVHNEYBJKHGPPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: BZLFIPHWLWRNRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.92, ALogP 4.14, HBA 7, HBD 1, PSA 66.41, QED 0.63
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1
InChIKey: ZDQMWYMKIJGJNB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CC2)ccn1
InChIKey: QHOYBSRZOHYXHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3OC(F)(F)F)CCO4)CC2)ccn1
InChIKey: COUFGTNLBNJCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.5, ALogP 4.39, HBA 9, HBD 1, PSA 84.87, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIKey: YZZHGHAMABZSAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.95, ALogP 4.44, HBA 7, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3cc(F)c(F)c(F)c3)CCO4)CC2)ccn1
InChIKey: GVEQSOCEVMIXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.47, ALogP 3.91, HBA 8, HBD 1, PSA 75.64, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3F)CCO4)CC2)ccn1
InChIKey: LJIUZNSCZLHTFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.77, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(Cl)cc3)CCO4)CC2)ccn1
InChIKey: XGTIADVQXSFLRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.95, ALogP 4.15, HBA 8, HBD 1, PSA 75.64, QED 0.62
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3C(F)(F)F)CCO4)CC2)ccn1
InChIKey: KZQHKMKBAZNTMD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.49, ALogP 4.65, HBA 8, HBD 1, PSA 75.64, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1
InChIKey: CVKMRCAPNRPCPC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells expressing human wild type APP75I cDNA assessed as reduction in amyloid beta peptides incubated for 16 to 18 hrs by ELISA method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.63, HBA 8, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: FBDOMMWHVDUYNC-WZVMVPNUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1630.97
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of His-tagged full length human recombinant wild type ABL expressed in baculovirus using Fluorescein-Poly GT as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21