lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(F)(F)F)cccn3n2)n1
InChIKey: YHAMQGANHLKCMN-PTEHBNRSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.44, ALogP 3.11, HBA 9, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4F)cccn23)cn1.Cl
InChIKey: LKXRSVMSDSUZLY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.51, ALogP 5.59, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): COc1ccc(CCNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
InChIKey: UMEJHYQSYSJECC-WLDXMYKRSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.88, ALogP 7.19, HBA 5, HBD 3, PSA 70.95, QED 0.2
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): CCNCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: MKDHSQJEBPLWKW-FKWDFZFLSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.73, ALogP 5.95, HBA 3, HBD 3, PSA 52.49, QED 0.35
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5C(F)(F)F)cc4)cccn23)cn1.Cl
InChIKey: GKTARGBRMJOEMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): C[C@H](CCCNCCc1ccccc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: RZRTYNDYDYBYTE-DTNZVHPBSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.83, ALogP 7.17, HBA 3, HBD 3, PSA 52.49, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: ONCTUQDUVKWFHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 5.45, HBA 5, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): C[C@H](CCCNCc1ccncc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: FELJHFLEULJMOM-OXQNSESWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.79, ALogP 6.52, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): C[C@H](CCCNCc1ccc(F)cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: LKDMDCZDNCHFMI-PNYMIMLSSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.79, ALogP 7.27, HBA 3, HBD 3, PSA 52.49, QED 0.26
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cc1F.Cl
InChIKey: WYHPAUNBCZFXFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4F)cccn23)cn1.Cl
InChIKey: TUTOENZZAQEZMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5)cc4)cccn23)cn1.Cl
InChIKey: PXGSUAWOGFXNSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(F)(F)F)cccn3n2)n1
InChIKey: YHAMQGANHLKCMN-PTEHBNRSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.44, ALogP 3.11, HBA 9, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4F)cccn23)cn1.Cl
InChIKey: LKXRSVMSDSUZLY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.51, ALogP 5.59, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5C(F)(F)F)cc4)cccn23)cn1.Cl
InChIKey: GKTARGBRMJOEMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: ONCTUQDUVKWFHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 5.45, HBA 5, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cc1F.Cl
InChIKey: WYHPAUNBCZFXFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4F)cccn23)cn1.Cl
InChIKey: TUTOENZZAQEZMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5)cc4)cccn23)cn1.Cl
InChIKey: PXGSUAWOGFXNSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(F)(F)F)cccn3n2)n1
InChIKey: YHAMQGANHLKCMN-PTEHBNRSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.44, ALogP 3.11, HBA 9, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4F)cccn23)cn1.Cl
InChIKey: LKXRSVMSDSUZLY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.51, ALogP 5.59, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5C(F)(F)F)cc4)cccn23)cn1.Cl
InChIKey: GKTARGBRMJOEMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: ONCTUQDUVKWFHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 5.45, HBA 5, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cc1F.Cl
InChIKey: WYHPAUNBCZFXFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4F)cccn23)cn1.Cl
InChIKey: TUTOENZZAQEZMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5)cc4)cccn23)cn1.Cl
InChIKey: PXGSUAWOGFXNSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(F)(F)F)cccn3n2)n1
InChIKey: YHAMQGANHLKCMN-PTEHBNRSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.44, ALogP 3.11, HBA 9, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4F)cccn23)cn1.Cl
InChIKey: LKXRSVMSDSUZLY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.51, ALogP 5.59, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5C(F)(F)F)cc4)cccn23)cn1.Cl
InChIKey: GKTARGBRMJOEMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: ONCTUQDUVKWFHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 5.45, HBA 5, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cc1F.Cl
InChIKey: WYHPAUNBCZFXFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4F)cccn23)cn1.Cl
InChIKey: TUTOENZZAQEZMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-n3ccc4cccnc43)n2)cc1
InChIKey: XGBRGWNFTBSREV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.51, ALogP 2.9, HBA 7, HBD 2, PSA 101.8, QED 0.42
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(C)c4)c(C)c3c2)CC1
InChIKey: GAPPUJPPSLHIKR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.53, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)N(C)C)[C@@H](c2ccccc2)C1
InChIKey: GJQRSVNXOADYKT-VQTJNVASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.47, ALogP 4.94, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(O)(C4)C1)C3)c(=O)n2CCCCF
InChIKey: LATGMFONIXJPBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.5, ALogP 2, HBA 7, HBD 3, PSA 109.38, QED 0.61
Compound (SMILES): CCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: ZMMKRMOPDLTMJP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.3
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@@H]3CO)cc2Cl)cccc1-c1ccccc1
InChIKey: HICWZHAPGJYTOC-IHLOFXLRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 569.1, ALogP 6.27, HBA 6, HBD 2, PSA 85.95, QED 0.23
Compound (SMILES): CC(C)Oc1cc(N2C[C@@H]3C[C@H]2CO3)nc2c(-c3ccn[nH]3)nccc12
InChIKey: BJEKPEGHUWOKQC-STQMWFEESA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 351.41, ALogP 2.78, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)ccc2nn1C
InChIKey: ACDNCVGTRQWKMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.39, ALogP 2.36, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: DCMGBSFQWSUWCW-LITSAYRRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 558.75, ALogP 5.7, HBA 5, HBD 3, PSA 96.11, QED 0.21
Compound (SMILES): O=c1n(Cc2cc3cc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIKey: ZFWYIKMSNVRTJB-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 448.88, ALogP 5.53, HBA 5, HBD 0, PSA 44.75, QED 0.39
Compound (SMILES): NC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: YQXYCAHXEHLPQF-QLWXXVCSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 677.69, ALogP 5.57, HBA 5, HBD 1, PSA 110.01, QED 0.27
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: SHENXRCDBJGWNU-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 429.52, ALogP 3.85, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C[C@H](C)O1
InChIKey: BYAVZVVEXOQOAV-CALCHBBNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 439.52, ALogP 4.63, HBA 7, HBD 2, PSA 83.37, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: IELRKQRTBUBFFO-YCRREMRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.37, ALogP 2.65, HBA 7, HBD 2, PSA 123.77, QED 0.56
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCC(N(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KIHNNQQNYQLDGM-PNPLUTJUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1c(OCC3CC3)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: GASGRPBEZJRRMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.55, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CC(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZNBSAOYONCUJNH-WPMUBMLPSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to recombinant human C3d assessed as dissociation constant incubated for 5 mins by microscale thermophoresis assay
Measurement: Kd = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1038.23
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(NC(=O)Cc3ccccc3)cc2C1
InChIKey: JBAGRTWTPNSNCR-GNAFDRTKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 468.38, ALogP 4.59, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): CN1CCN(C[C@@H](O)CO[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CC1
InChIKey: RGINWMLOGLEMIZ-BOXJJGIDSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of recombinant human G6PDH expressed in Escherichia coli by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 446.68, ALogP 3.59, HBA 5, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4ccc(S(=O)(=O)C5CCN(C)CC5)cc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: ALXTVIRBXMQDGF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 629.2, ALogP 5.08, HBA 9, HBD 1, PSA 104.83, QED 0.3
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOC2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: VHGJXOIGDYSSOR-FWZRCDJUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.43, ALogP 2.43, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RJHXGAYSYCMKRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 668.91, ALogP 8.2, HBA 4, HBD 1, PSA 59.77, QED 0.1
Compound (SMILES): COCC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: NFRIJJZOOHUYKD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 569.71, ALogP 4.96, HBA 8, HBD 3, PSA 117.29, QED 0.25
Compound (SMILES): CCN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: TXCJJCXDRMEQEN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.53, ALogP 5.07, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2cccnc2)cc1
InChIKey: MWAIGOGQXDFXBZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.35, ALogP 3.1, HBA 6, HBD 0, PSA 77.74, QED 0.49
Compound (SMILES): CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2cccc(NS(C)(=O)=O)c2)c(O)cc1O
InChIKey: DVRHXNRNPFZZCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 767.19 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.49, ALogP 2.6, HBA 8, HBD 4, PSA 154.64, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccccc2)n[nH]1
InChIKey: UYBDGMZOPHQOFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 361.38, ALogP 4.43, HBA 3, HBD 2, PSA 70.91, QED 0.55
Compound (SMILES): CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: BQMMCRXYIIKAOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX by LPC choline release assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.93, ALogP 6.51, HBA 5, HBD 1, PSA 60.05, QED 0.35
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIKey: NKKQQRHJMOHDII-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.95, ALogP 4.77, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): Cc1c2c(ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc32)nn1C
InChIKey: MSORRDDTJRIGRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 414.3, ALogP 3.83, HBA 7, HBD 1, PSA 71.76, QED 0.51
Compound (SMILES): CCOC(=O)N1C=C/C(=C2/c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: GCIJBZHHGMJGRQ-HMMYKYKNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.88, ALogP 5.01, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3C(C)C)cc2c1
InChIKey: SCTFJVCQAABIDX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.51, ALogP 4.29, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nsc(N4CCOCC4)c3n2)c1
InChIKey: LVTTXQXYOFRIGZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.44, ALogP 3.21, HBA 7, HBD 0, PSA 56.71, QED 0.71
Compound (SMILES): O=C(N/N=C/c1ccc(Oc2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: RGNIGBCYAWXFTQ-HYARGMPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 356.39, ALogP 4.12, HBA 4, HBD 2, PSA 79.37, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: WLYQNZYLNRAMFN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.46, ALogP 4.02, HBA 4, HBD 3, PSA 66.05, QED 0.66
Compound (SMILES): C[C@](O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: KJMURTHIPWRIMC-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 446.54, ALogP 3.25, HBA 8, HBD 3, PSA 99.19, QED 0.41
Compound (SMILES): CC(CCc1c[nH]c2ccccc12)NC1CCN(C(=O)C(C)C)CC1
InChIKey: ZGHBDCSQTHRYFL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): COc1cc(C(F)(F)F)ccc1Cc1c[nH]c(C(=O)NC2CC2)c1C
InChIKey: PHPIRKQCRCWCKZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.36, ALogP 3.83, HBA 2, HBD 2, PSA 54.12, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: LUYAEKMVVQUSGP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.47, ALogP 3.48, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOCC2)cn(Cc2ccccc2)c1=O
InChIKey: DDIGQJWPTRKUMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.42, ALogP 1.16, HBA 5, HBD 2, PSA 89.43, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NNCc3ccccc3)ccc12
InChIKey: XMSOARCPGLXWKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MCF7 cells by horseradish peroxidase-coupled TMB substrate based ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 338.36, ALogP 2.3, HBA 5, HBD 2, PSA 80.57, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(C#N)ccc2-c2cc(Cl)cnc21
InChIKey: MSQULAVYMHDXCZ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.05, ALogP 5.41, HBA 6, HBD 2, PSA 90.28, QED 0.43
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4[C@H]5COC[C@@H]4COC5)cc3)c2n1
InChIKey: YJADHXZEBFTVGO-OYRHEFFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 453.51, ALogP 3.62, HBA 8, HBD 2, PSA 92.6, QED 0.43
Compound (SMILES): Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: ZZSNHHKTFMLWFY-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Panlabs binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.89, ALogP 4.75, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: UQNRMYUOJMQZHQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 759.93, ALogP 4.76, HBA 13, HBD 4, PSA 162.52, QED 0.14
Compound (SMILES): [O-][S+](CCN1CCN(CC(O)Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CUOJZKCBSNZEMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 516.63, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: IHXUSNDFXFDCNP-XDIGFQIYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 816.06, ALogP 1.18, HBA 10, HBD 8, PSA 238.53, QED 0.07
Compound (SMILES): CC[C@@]12C=C(COC(=S)NC3CCCCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: NOTHFSPZIZCNBI-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.66, ALogP 5.81, HBA 4, HBD 1, PSA 29.43, QED 0.6
Compound (SMILES): Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: AUJYRPYGXGKVAW-PKNBQFBNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 6.04, HBA 7, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
InChIKey: JNVDHPRSSPTENB-IAGOWNOFSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 552.53, ALogP 3.49, HBA 8, HBD 1, PSA 110.24, QED 0.48