iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1714

Identifiers

  • Canonical SMILES: 
    OC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1
  • IUPAC name: 
    5-[(4-fluorophenyl)carbamoyl]-3H-imidazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C11H8FN3O3/c12-6-1-3-7(4-2-6)15-10(16)8-9(11(17)18)14-5-13-8/h1-5H,(H,13,14)(H,15,16)(H,17,18)
  • InChiKey: 
    VRQZJKLTBLHHHP-UHFFFAOYSA-N

External links


784642
CHEMBL1703922

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. 2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.00 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 249.05 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 0.84
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 2 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.00
Ta Structure Name Drugbank ID
0.4420 Flumazenil DB01205
0.4286 PF-03463275 DB11993
0.4246 Talotrexin DB06178
0.4143 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide DB08136
0.4132 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE DB04712
0.4060 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760
0.4000 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] DB04761
0.3970 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE DB08758
0.3936 Pteroic acid DB04196
0.3920 Indoprofen DB08951
0.3895 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.3895 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.3885 Pteric acid DB04357
0.3879 2-phenyl-1H-imidazole-4-carboxylic acid DB07803
0.3876 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide DB07729