iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1702

Identifiers

  • Canonical SMILES: 
    CN(C)c1ccc(cc1)N=Nc1ccc(Cl)cc1
  • IUPAC name: 
    4-[(E)-2-(4-chlorophenyl)diazen-1-yl]-N,N-dimethylaniline
  • InChi: 
    InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3
  • InChiKey: 
    WQWHNMIYCHFRJK-UHFFFAOYSA-N

External links


17226
CHEMBL2311897

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 42

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.70 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 259.09 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 5.09
TPSA 27.96
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
23306052 42 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.4638 Methyl red DB08209
0.4000 m-Chlorophenylpiperazine DB12110
0.3968 Triclocarban DB11155
0.3962 Dinitrochlorobenzene DB11831
0.3750 N-[(Aminooxy)Carbonyl]Aniline DB04157
0.3726 4-(Isopropylamino)diphenylamine DB14195
0.3699 Phenazopyridine DB01438
0.3469 4-dimethylaminophenol DB13549
0.3448 N-(Chlorophenyl)-N'-hydroxyguanidine DB04559
0.3425 Proguanil DB01131
0.3269 N-Allylaniline DB02870
0.3208 N-phenylthiourea DB03694
0.3171 p-Phenylenediamine DB14141
0.3165 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea DB04336
0.3165 Chlorproguanil DB12314