iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1716

Identifiers

  • Canonical SMILES: 
    OC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)N(=O)=O
  • IUPAC name: 
    5-[(4-nitrophenyl)carbamoyl]-3H-imidazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C11H8N4O5/c16-10(8-9(11(17)18)13-5-12-8)14-6-1-3-7(4-2-6)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18)
  • InChiKey: 
    YJUBHURCCLOHSI-UHFFFAOYSA-N

External links


565699
CHEMBL2419624

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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.28 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 276.05 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 0.64
TPSA 140.90
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
23985689 6 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.28
Ta Structure Name Drugbank ID
0.4222 Talotrexin DB06178
0.4192 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE DB04712
0.4074 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] DB04761
0.4000 Indoprofen DB08951
0.3944 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.3939 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE DB08758
0.3936 Flumazenil DB01205
0.3913 FR236913 DB02830
0.3910 Pteroic acid DB04196
0.3889 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE DB07783
0.3882 PF-03463275 DB11993
0.3873 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.3873 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.3852 FR221647 DB02096
0.3846 2-phenyl-1H-imidazole-4-carboxylic acid DB07803