lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CS(C)(=O)=O)ccc1-n1cnc(C)c1
InChIKey: XGLHBBPMZOSNID-JIARHERNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 2.43, HBA 8, HBD 0, PSA 86.02, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: IRTNKWBTUHFICV-ZVANETARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 506.01, ALogP 4.46, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: PXTKGOXMNWSPGV-HNLWVNFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.54, ALogP 2.71, HBA 8, HBD 0, PSA 64.35, QED 0.72
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CC(=O)N2CCCCC2)ccc1-n1cnc(C)c1
InChIKey: OZZJJWOEGIXICC-JFLYLQGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.58, ALogP 3.78, HBA 7, HBD 0, PSA 72.19, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SDOYMBSOCUJCJG-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GKXRXBPNFZXEEM-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.53, ALogP 5.07, HBA 6, HBD 0, PSA 51.88, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: JZXNBTGPYQFHEX-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.53, ALogP 4.04, HBA 7, HBD 1, PSA 72.11, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VLECNDVZIJTJSV-UDWIEESQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.54, ALogP 4.83, HBA 7, HBD 0, PSA 61.11, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC32CCOc3ccc(F)cc32)ccc1-n1cnc(C)c1
InChIKey: VPTXYIKCPMXAFX-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.51, ALogP 4.79, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO)ON=C23)ccc1-n1cnc(C)c1
InChIKey: OTBWYRJPGOMZMS-LZYBPNLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.44, ALogP 2.37, HBA 7, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: IFISGXQRPUCOIA-XHLNEMQHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 606.84
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COCc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: SYAXBYCJQLDELZ-YDZHTSKRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.56, ALogP 4.6, HBA 7, HBD 0, PSA 61.11, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GFRAZNIPEBVVEG-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 4.46, HBA 7, HBD 0, PSA 61.11, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(C(O)c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: MKCTWUJBJTWLGJ-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GXYVFDBTBLYVAT-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.54, ALogP 4.62, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: ABELTLNMCSUYMP-FYJGNVAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.51, ALogP 4.75, HBA 6, HBD 0, PSA 51.88, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cccc5ccccc45)ON=C23)ccc1-n1cnc(C)c1
InChIKey: QANFPKQYGKCYNQ-HZHRSRAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.57, ALogP 5.91, HBA 6, HBD 0, PSA 51.88, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCCN3C[C@H](c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-NYRBYKDPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
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): COc1cc(/C=C2\CCCN3CC(c4cnccn4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RQRYVRQLBRSJSQ-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.49, ALogP 3.54, HBA 8, HBD 0, PSA 77.66, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4nccn4C)ON=C23)ccc1-n1cnc(C)c1
InChIKey: CJQXLRKRICKHAU-WOJGMQOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 0, PSA 69.7, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IQTCDSQBHHTVBN-GAISBVLPSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.5, ALogP 4.89, HBA 6, HBD 0, PSA 51.88, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.555 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.402 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1352.73
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.555 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 0.402 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1382.76
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: YCMCSYRQSBAWIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.65, ALogP 5.61, HBA 8, HBD 4, PSA 113.91, QED 0.26
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): NC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NTFUBXCARKXYCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.99, ALogP 4.59, HBA 8, HBD 4, PSA 113.91, QED 0.43
Compound (SMILES): Nc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIKey: AARWBLSNYKXRJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.57, ALogP 3.82, HBA 8, HBD 4, PSA 119.7, QED 0.45
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: FLIJBHQHRINPMX-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.58, ALogP 4.8, HBA 8, HBD 3, PSA 100.78, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: DMMKWSKGQPTHGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 481.65, ALogP 5.9, HBA 7, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: MTRJBUWLBZZPJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 496.66, ALogP 5.48, HBA 8, HBD 4, PSA 119.7, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: XPLJJOBNMXZUQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.67, ALogP 5.91, HBA 8, HBD 3, PSA 102.91, QED 0.27
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGRGIHMOYXKHQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.64, ALogP 6.04, HBA 7, HBD 3, PSA 93.68, QED 0.29
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: GPZDRCFYKXIRRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 471.61, ALogP 5.5, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ZAOBNIFNPZSGLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.61, ALogP 5.5, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NCKODOSTJWTTSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.68, ALogP 5.96, HBA 8, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: OCUPTHMXPAFSDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.68, ALogP 5.96, HBA 8, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: GGQBPDVGMBFDRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.61, ALogP 4.42, HBA 9, HBD 3, PSA 111.5, QED 0.37
Compound (SMILES): CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: UEBJEAILSHGBPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.56, ALogP 5, HBA 8, HBD 3, PSA 101.03, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: HARUFAXNYVLWKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.64, ALogP 5.3, HBA 8, HBD 3, PSA 106.57, QED 0.33
Compound (SMILES): Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: BFKCEYQZBNQEGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.65, ALogP 4.88, HBA 9, HBD 4, PSA 132.59, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: KNVALAXZMVAWCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.66, ALogP 5.31, HBA 9, HBD 3, PSA 115.8, QED 0.29
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: AINDQZQBSRTGQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.63, ALogP 5.44, HBA 8, HBD 3, PSA 106.57, QED 0.31
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: MDEXMDFOZRJJIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.6, ALogP 4.89, HBA 9, HBD 3, PSA 119.71, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: YPWWJCNJBUUFOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.6, ALogP 4.89, HBA 9, HBD 3, PSA 119.71, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: AJNPHCMZNHMLAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.67, ALogP 5.36, HBA 9, HBD 3, PSA 106.57, QED 0.32
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ZSROOGUOHWKJKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.67, ALogP 5.36, HBA 9, HBD 3, PSA 106.57, QED 0.32
Compound (SMILES): OC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QRHZLIIXJAOPFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.58, ALogP 4.92, HBA 9, HBD 3, PSA 113.92, QED 0.35
Compound (SMILES): CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)nc2)c2ncn(C3CCCC3)c2n1
InChIKey: UQACTWBIVHZYNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.54, ALogP 4.39, HBA 9, HBD 3, PSA 113.92, QED 0.36
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CJPICTYLKQQVHD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 3.21, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: DEGDZFHOYTWNIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.33, ALogP 3.43, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): C=C(C)COc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: JCYZGWGVYUKHEG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 282.34, ALogP 3.6, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): C#CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: DNNMKMUDRAHJOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.3, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: GLBPBESZJQVPDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 254.29, ALogP 2.9, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin-H/MAT 1 (unknown origin) using (YSPTSPS)2KK peptide as substrate
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CJPICTYLKQQVHD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.32, ALogP 3.21, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: DEGDZFHOYTWNIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 270.33, ALogP 3.43, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): C=C(C)COc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: JCYZGWGVYUKHEG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 282.34, ALogP 3.6, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): C#CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: DNNMKMUDRAHJOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 266.3, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: GLBPBESZJQVPDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 254.29, ALogP 2.9, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin-H/MAT 1 (unknown origin) using (YSPTSPS)2KK peptide as substrate
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): COc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)c(OC)c1
InChIKey: GPGGKQZICYGAAI-DMRSJCKZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.44, ALogP 3.93, HBA 4, HBD 0, PSA 43.71, QED 0.83
Compound (SMILES): COc1ccc(CC2C(c3cccnc3)=N[C@@H]3CC[C@H]2C3)c(OC)c1
InChIKey: GPGGKQZICYGAAI-WATMCTIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Sprague-Dawley rat brain alpha4beta2 nAChR after 4 hrs by liquid scintillation counting analysis
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.44, ALogP 3.93, HBA 4, HBD 0, PSA 43.71, QED 0.83