iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2138

Identifiers

  • Canonical SMILES: 
    CN(Cc1ccc(Cl)s1)c1cc(C)nc2ncnn12
  • IUPAC name: 
    N-[(5-chlorothiophen-2-yl)methyl]-N,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
  • InChi: 
    InChI=1S/C12H12ClN5S/c1-8-5-11(18-12(16-8)14-7-15-18)17(2)6-9-3-4-10(13)19-9/h3-5,7H,6H2,1-2H3
  • InChiKey: 
    XPXXKLPLYCUUND-UHFFFAOYSA-N

External links


17481591
CHEMBL2436005

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 8b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 293.05 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 2.95
TPSA 46.32
RB 3
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 8b BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.62
Ta Structure Name Drugbank ID
0.6164 Trapidil DB09283
0.5824 TRIAZOLOPYRIMIDINE DB04669
0.5556 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE DB07128
0.5091 N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine DB08006
0.5029 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine DB08008
0.4926 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4899 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08531
0.4847 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB07210
0.4721 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE DB07595
0.4721 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08534
0.4683 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.4516 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08354
0.4429 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide DB07179
0.4419 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08539
0.4365 (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol DB08285