iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1713

Identifiers

  • Canonical SMILES: 
    OC(=O)c1[nH]cnc1C(=O)Nc1ccccc1
  • IUPAC name: 
    5-(phenylcarbamoyl)-3H-imidazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C11H9N3O3/c15-10(14-7-4-2-1-3-5-7)8-9(11(16)17)13-6-12-8/h1-6H,(H,12,13)(H,14,15)(H,16,17)
  • InChiKey: 
    JRYSJLPNUUHTER-UHFFFAOYSA-N

External links


564859
CHEMBL1414893

External search

Bibliography (1)

Publication Name
Serrao E, Xu ZL, Debnath B, Christ F, Debyser Z, Long YQ, Neamati N. . Discovery of a novel 5-carbonyl-1H-imidazole-4-carboxamide class of inhibitors of the HIV-1 integrase-LEDGF/p75 interaction. Bioorganic & medicinal chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 231.06 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 0.70
TPSA 95.08
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
23985689 1 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.4278 Talotrexin DB06178
0.4252 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] DB04761
0.4250 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE DB04712
0.4228 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE DB08758
0.4188 Indoprofen DB08951
0.4167 2-phenyl-1H-imidazole-4-carboxylic acid DB07803
0.4104 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4056 Flumazenil DB01205
0.4000 Pteric acid DB04357
0.3984 Indobufen DB12545
0.3961 FR236913 DB02830
0.3960 Pteroic acid DB04196
0.3949 L-778123 DB07227
0.3936 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE DB07783
0.3934 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) DB04759