iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1701

Identifiers

  • Canonical SMILES: 
    N(N=C(N=Nc1ccccc1)/c1ccccc1)c1ccccc1
  • IUPAC name: 
    (NE,E)-N'-(phenylamino)-N-(phenylimino)benzene-1-carboximidamide
  • InChi: 
    InChI=1S/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H
  • InChiKey: 
    BEIHVSJTPTXQGB-UHFFFAOYSA-N

External links


68274
CHEMBL2311896

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. 41

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.70 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 300.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.64
TPSA 49.11
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
23306052 41 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.70
Ta Structure Name Drugbank ID
0.4421 Diminazene DB03608
0.4000 3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid DB08668
0.3874 5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine DB08666
0.3805 5-Imino-4-(2-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine DB08671
0.3710 Sivifene DB05686
0.3585 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine DB08667
0.3495 Amithiozone DB12829
0.3468 Simendan DB12286
0.3462 Levosimendan DB00922
0.3433 J147 DB13957
0.3429 Benzodiazepine DB12537
0.3333 Benzamidine DB03127
0.3300 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide DB04059
0.3265 5-Amidino-Benzimidazole DB01939
0.3250 4-(Hydroxymethyl)Benzamidine DB02585