iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2224

Identifiers

  • Canonical SMILES: 
    CONC=Nc1nc2nccc(-c3cccnc3)n2n1
  • IUPAC name: 
    N-methoxy-N'-[7-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanimidamide
  • InChi: 
    InChI=1S/C12H11N7O/c1-20-16-8-15-11-17-12-14-6-4-10(19(12)18-11)9-3-2-5-13-7-9/h2-8H,1H3,(H,15,16,18)
  • InChiKey: 
    OWJDQIQTYCDUAA-UHFFFAOYSA-N

External links


2767362
CHEMBL4059728

External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Compound 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 269.10 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 0.75
TPSA 89.59
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
28535045 Compound 4 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 3.92
Ta Structure Name Drugbank ID
0.4840 Variolin B DB08694
0.4778 PP-121 DB08052
0.4724 TRIAZOLOPYRIMIDINE DB04669
0.4531 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054
0.4486 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine DB08178
0.4412 Voxtalisib DB12400
0.4398 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine DB08182
0.4392 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.4324 Pexacerfont DB12572
0.4233 Mocetinostat DB11830
0.4233 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine DB08535
0.4225 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid DB07125
0.4196 Filgotinib DB14845
0.4188 1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine DB03023
0.4176 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08300