iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2135

Identifiers

  • Canonical SMILES: 
    CC(C)Cc1nc(-c2c[nH]c(=O)c(Cl)c2)n(n1)-c1cccc2OCCOc12
  • IUPAC name: 
    3-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
  • InChi: 
    InChI=1S/C19H19ClN4O3/c1-11(2)8-16-22-18(12-9-13(20)19(25)21-10-12)24(23-16)14-4-3-5-15-17(14)27-7-6-26-15/h3-5,9-11H,6-8H2,1-2H3,(H,21,25)
  • InChiKey: 
    ADJRVHQGKHBURM-UHFFFAOYSA-N

External links


136244604
CHEMBL2436003

External search

Bibliography (1)

Publication Name
Vidler Lewis R., Filippakopoulos Panagis, Fedorov Oleg, Picaud Sarah, Martin Sarah, Tomsett Michael, Woodward Hannah, Brown Nathan, Knapp Stefan, Hoelder Swen. . Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening Journal of Medicinal Chemistry. Compound 7b

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.11 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 386.11 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 3.62
TPSA 78.27
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/jm4011302 Compound 7b BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.11
Ta Structure Name Drugbank ID
0.4623 Deferasirox DB01609
0.4024 BOS172722 DB15498
0.3814 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852
0.3724 CE-326597 DB12694
0.3640 LY-518674 DB12988
0.3626 (2S)-1-(Dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenoxy)-2-propanol DB07889
0.3532 Balovaptan DB14823
0.3505 OSI-027 DB12387
0.3406 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE DB07606
0.3406 GSK-2018682 DB11987
0.3398 Tepoxalin DB11466
0.3392 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine DB07584
0.3390 Meclinertant DB06455
0.3356 AMG-337 DB15639
0.3344 Tezosentan DB06558