lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N2CCCC(Cc3ccc(F)cc3)C2)ccc1-n1cnc(C)c1
InChIKey: ADZFHVHIVAENEZ-UHFFFAOYSA-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 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: QRNBVQVYYYFGKJ-DABQJJPHSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.47, ALogP 3.16, HBA 9, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CCNC(=O)c1ccc(-c2c(COC)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: HXGXBOFAVVCBGZ-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.48, ALogP 3.87, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C#N)nc3c(OCc4ccccc4)cccn23)cn1
InChIKey: DPMAYZYGRXTFCR-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.44, ALogP 3.6, HBA 6, HBD 1, PSA 92.31, QED 0.54
Compound (SMILES): COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3nc(C)ns3)C4)nc12
InChIKey: ZIARXDKGCMMEGA-DABQJJPHSA-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.47, ALogP 2.22, HBA 9, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): CCC(NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1
InChIKey: VJYXYOVHCOPMGX-WUXMJOGZSA-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 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.46, ALogP 4.61, HBA 4, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)n1
InChIKey: SACXAYXNJDLYGA-DABQJJPHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.41, ALogP 3.32, HBA 9, HBD 1, PSA 93.61, QED 0.55
Compound (SMILES): Fc1ccc(N2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F
InChIKey: YWUYDCHWTPNMBF-USGNIVHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.5, ALogP 4.84, HBA 7, HBD 1, PSA 62.11, QED 0.51
Compound (SMILES): CCN1CCc2cc(-c3c(C)nc4c(OCc5ccccc5)cccn34)ccc2C1=O.Cl
InChIKey: PYVPWCOTBDSZAO-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 411.51, ALogP 4.91, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC4COC4)cccn3n2)n1
InChIKey: RYPQDXHJYSMRJB-SCAQPMJSSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.53, ALogP 2.24, HBA 10, HBD 1, PSA 89.7, QED 0.64
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIKey: PDOHVGKIOMMAAD-MFKICJERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.52, ALogP 3.83, HBA 8, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCC(F)(F)F)cccn3n2)n1
InChIKey: AAEAOCANLCADJJ-AGGWBTHJSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.61
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(F)cc4)cccn23)cn1.Cl
InChIKey: WXMYYDOXYKITEL-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: VHRKRBVEDXESKH-DABQJJPHSA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 93.61, QED 0.67
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1
InChIKey: PPZKUFDGGKRNJA-BTABJRDXSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.42, ALogP 4.1, HBA 9, HBD 1, PSA 93.61, QED 0.52
Compound (SMILES): FC(F)(F)COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIKey: VHCFIFNXNHPLHF-FVCICTRLSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.42, ALogP 4.41, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCCC(F)(F)F)cccn3n2)n1
InChIKey: ONBGPUYSPIJKCI-MIFYACCESA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.52, ALogP 3.94, HBA 9, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)cnn1
InChIKey: UFJBAKZXPBBJTL-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCCC(Cc3ccc(F)cc3)C2)ccc1-n1cnc(C)c1
InChIKey: ADZFHVHIVAENEZ-UHFFFAOYSA-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 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: QRNBVQVYYYFGKJ-DABQJJPHSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.47, ALogP 3.16, HBA 9, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CCNC(=O)c1ccc(-c2c(COC)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: HXGXBOFAVVCBGZ-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.48, ALogP 3.87, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C#N)nc3c(OCc4ccccc4)cccn23)cn1
InChIKey: DPMAYZYGRXTFCR-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.44, ALogP 3.6, HBA 6, HBD 1, PSA 92.31, QED 0.54
Compound (SMILES): COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3nc(C)ns3)C4)nc12
InChIKey: ZIARXDKGCMMEGA-DABQJJPHSA-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.47, ALogP 2.22, HBA 9, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): CCC(NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1
InChIKey: VJYXYOVHCOPMGX-WUXMJOGZSA-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 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.46, ALogP 4.61, HBA 4, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)n1
InChIKey: SACXAYXNJDLYGA-DABQJJPHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.41, ALogP 3.32, HBA 9, HBD 1, PSA 93.61, QED 0.55
Compound (SMILES): Fc1ccc(N2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F
InChIKey: YWUYDCHWTPNMBF-USGNIVHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.5, ALogP 4.84, HBA 7, HBD 1, PSA 62.11, QED 0.51
Compound (SMILES): CCN1CCc2cc(-c3c(C)nc4c(OCc5ccccc5)cccn34)ccc2C1=O.Cl
InChIKey: PYVPWCOTBDSZAO-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 411.51, ALogP 4.91, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC4COC4)cccn3n2)n1
InChIKey: RYPQDXHJYSMRJB-SCAQPMJSSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.53, ALogP 2.24, HBA 10, HBD 1, PSA 89.7, QED 0.64
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIKey: PDOHVGKIOMMAAD-MFKICJERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.52, ALogP 3.83, HBA 8, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCC(F)(F)F)cccn3n2)n1
InChIKey: AAEAOCANLCADJJ-AGGWBTHJSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.61
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(F)cc4)cccn23)cn1.Cl
InChIKey: WXMYYDOXYKITEL-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: VHRKRBVEDXESKH-DABQJJPHSA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 93.61, QED 0.67
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1
InChIKey: PPZKUFDGGKRNJA-BTABJRDXSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.42, ALogP 4.1, HBA 9, HBD 1, PSA 93.61, QED 0.52
Compound (SMILES): FC(F)(F)COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIKey: VHCFIFNXNHPLHF-FVCICTRLSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.42, ALogP 4.41, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCCC(F)(F)F)cccn3n2)n1
InChIKey: ONBGPUYSPIJKCI-MIFYACCESA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.52, ALogP 3.94, HBA 9, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)cnn1
InChIKey: UFJBAKZXPBBJTL-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCCC(Cc3ccc(F)cc3)C2)ccc1-n1cnc(C)c1
InChIKey: ADZFHVHIVAENEZ-UHFFFAOYSA-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 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: QRNBVQVYYYFGKJ-DABQJJPHSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.47, ALogP 3.16, HBA 9, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CCNC(=O)c1ccc(-c2c(COC)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: HXGXBOFAVVCBGZ-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.48, ALogP 3.87, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C#N)nc3c(OCc4ccccc4)cccn23)cn1
InChIKey: DPMAYZYGRXTFCR-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.44, ALogP 3.6, HBA 6, HBD 1, PSA 92.31, QED 0.54
Compound (SMILES): COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3nc(C)ns3)C4)nc12
InChIKey: ZIARXDKGCMMEGA-DABQJJPHSA-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.47, ALogP 2.22, HBA 9, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): CCC(NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1
InChIKey: VJYXYOVHCOPMGX-WUXMJOGZSA-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 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.46, ALogP 4.61, HBA 4, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)n1
InChIKey: SACXAYXNJDLYGA-DABQJJPHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.41, ALogP 3.32, HBA 9, HBD 1, PSA 93.61, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(OCc2ccccc2)CC1
InChIKey: BAUDFDYXKAZDMX-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 2.79, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1
InChIKey: OLTUXGPOGDTUHV-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 by patch clamp method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.45, ALogP 4.83, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): Cc1noc([C@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)n1
InChIKey: JCVYBRGXSGWTHV-JTQLQIEISA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.36, ALogP 1.28, HBA 7, HBD 0, PSA 94.76, QED 0.83
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: KMHNZVWSMBCPMT-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.57, ALogP 5.81, HBA 6, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(Cl)cc2)C1=O
InChIKey: NJGNLISLZUTSFV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 483.01, ALogP 6.29, HBA 6, HBD 2, PSA 113.41, QED 0.28
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(OC)cc2)C1=O
InChIKey: UBISHSASSXNLKV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.59, ALogP 5.64, HBA 7, HBD 2, PSA 122.64, QED 0.29
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCC4)n3)c(Cl)cn2)CC1
InChIKey: PIHVGHILZPTIPZ-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.05, ALogP 5.03, HBA 7, HBD 3, PSA 71.1, QED 0.44
Compound (SMILES): Brc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: OLTKXUNAOXANEY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.16, ALogP 4.91, HBA 4, HBD 0, PSA 52.06, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)ccc1O
InChIKey: GDZPZYUVBKOIOI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: KQAYMIJZYNJDEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.54, ALogP 4.73, HBA 9, HBD 2, PSA 93.02, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccncc2)CC1
InChIKey: CZOARCQXYDHVME-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.4, ALogP 1.32, HBA 6, HBD 0, PSA 71.97, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC2(CC1)Cc1ccccc1O2
InChIKey: UTZMENAQHFMAIX-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.43, ALogP 2.57, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)C)cc3)nc1-2
InChIKey: FCBCJUGNGBLRQE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.49, ALogP 3.2, HBA 7, HBD 1, PSA 83.9, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: PUNRMJIPMZYYPR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.85, ALogP 7.12, HBA 5, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: KNDBVKRRTUJIHZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.61, ALogP 5.27, HBA 6, HBD 4, PSA 126.21, QED 0.22
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCCC4)n3)c(Cl)cn2)CC1
InChIKey: LOOMOTLVLWTSAU-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.08, ALogP 5.42, HBA 7, HBD 3, PSA 71.1, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccncc2)C1
InChIKey: KOUBZNPKAPLHJS-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.38, ALogP 1.65, HBA 6, HBD 0, PSA 77.96, QED 0.84
Compound (SMILES): COc1ccccc1OC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: ASKSGOOZKXXKFT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.45, ALogP 2.66, HBA 6, HBD 0, PSA 74.3, QED 0.78
Compound (SMILES): Fc1cccc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)c1F
InChIKey: LUGSYMNBFSDGGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 453.24, ALogP 6.86, HBA 4, HBD 0, PSA 52.06, QED 0.3
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2cccnc2)C1=O
InChIKey: WCWCNJSCEFGQPO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 449.55, ALogP 5.03, HBA 7, HBD 2, PSA 126.3, QED 0.36
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: OLFNLUGZKOQDEV-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 474.56, ALogP 5.95, HBA 6, HBD 2, PSA 75.09, QED 0.49
Compound (SMILES): COc1ccccc1CC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: OEARPLVAINNZKZ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.29, HBA 5, HBD 0, PSA 65.07, QED 0.82
Compound (SMILES): COCCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: RLVHYBKYKRLPLT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.42, ALogP 0.76, HBA 6, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIKey: SQQSLRWFBHSVLU-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.46, ALogP 1.91, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): COc1ccc(F)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: ITSWPWUIGSLYHD-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.38, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.79
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1cc2ccccc2s1
InChIKey: DTJSMHUFOHHRGL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.35, ALogP 7.79, HBA 5, HBD 0, PSA 52.06, QED 0.26
Compound (SMILES): COCCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: JKFSKBVCKJMUOG-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.11, ALogP 5.05, HBA 8, HBD 3, PSA 80.33, QED 0.38
Compound (SMILES): CCOC(=O)c1nn(C)c2c1C(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: BSIPNJIOPDWDSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.42, ALogP 3.46, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: FOLRMJVSUYSNKR-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 503.6, ALogP 5.62, HBA 7, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(N2CCc3ccccc32)C1
InChIKey: CWIQOSFYOWQRFY-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.42, ALogP 1.85, HBA 5, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): Clc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: PUUUSJGBPBBTPI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.71, ALogP 7.23, HBA 4, HBD 0, PSA 52.06, QED 0.29
Compound (SMILES): Clc1cnc(Nc2ccccc2)cc1-c1csc(NCC2CCOCC2)n1
InChIKey: JOJUEJJEBCUQFB-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.94, ALogP 5.44, HBA 6, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)O)cc3)nc1-2
InChIKey: NWXKVZFBLTYFLB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.42, ALogP 3.2, HBA 7, HBD 2, PSA 100.89, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2cccc3cccnc23)C1
InChIKey: UBSWSARTLVUIMB-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.44, ALogP 2.81, HBA 6, HBD 0, PSA 77.96, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(C[C@@H]2CCCO2)CC1
InChIKey: NAKWPXNZCATJNY-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.43, ALogP 0.9, HBA 6, HBD 0, PSA 68.31, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](COc2ccccc2)C1
InChIKey: OBPMATAEBFRBFJ-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.5, HBA 5, HBD 0, PSA 65.07, QED 0.82
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: DTUDJHLFAYUQKL-BHIYHBOVSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.11, ALogP 5.04, HBA 8, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)nc2)CC1
InChIKey: XKZZWESLMRHCAW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.49, ALogP 0.96, HBA 9, HBD 2, PSA 118.09, QED 0.64
Compound (SMILES): Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-O
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 396.45, ALogP 2.66, HBA 4, HBD 2, PSA 88.12, QED 0.57
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: LLCQLIVLLRLJSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.54, ALogP 5.25, HBA 8, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cccc(Br)c1
InChIKey: WPERTTSDMZFXKA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.38, ALogP 6.46, HBA 4, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)C2=CC(C)(C)Oc4ccc(C(F)(F)F)cc42)C3=O)cn1
InChIKey: OXAMLWSJBGIHNL-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.51, ALogP 4.46, HBA 6, HBD 0, PSA 69.36, QED 0.53
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UGDKPWVVBKHRDK-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.47, ALogP 2.19, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1
InChIKey: SGACKAZOWSNGKS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.06, ALogP 4.47, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nc1-2
InChIKey: JKBOCVVDXAUQSD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.56, ALogP 2.84, HBA 8, HBD 1, PSA 113.44, QED 0.54
Compound (SMILES): COc1ccccc1O[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: GRVSSLWDGIJYHU-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.45, ALogP 2.66, HBA 6, HBD 0, PSA 74.3, QED 0.78
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: SGWSLLDTSFNPEK-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 484.62, ALogP 6.54, HBA 6, HBD 1, PSA 66.3, QED 0.45
Compound (SMILES): CN([C@H](CN1CCOCC1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HOQFLSIQRMPFLS-GOSISDBHSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.49, ALogP 2.11, HBA 6, HBD 0, PSA 68.31, QED 0.73
Compound (SMILES): COc1ccc(-c2ccccc2OCc2ccccn2)cc1
InChIKey: SBJCVQPKDVHASB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 4.34, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: KMHNZVWSMBCPMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.57, ALogP 5.81, HBA 6, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): CCOc1ccnc(COc2ccc(C(C)=O)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: HFPHJFBAGWOOFH-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 4.62, HBA 5, HBD 1, PSA 60.45, QED 0.57
Compound (SMILES): Brc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: OLTKXUNAOXANEY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 341.16, ALogP 4.91, HBA 4, HBD 0, PSA 52.06, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)ccc1O
InChIKey: GDZPZYUVBKOIOI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2cccc(C)n2)cc1
InChIKey: LFSKFGDMULRCHG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7