iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1715

Identifiers

  • Canonical SMILES: 
    OC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
  • IUPAC name: 
    5-[(pyridin-2-yl)carbamoyl]-3H-imidazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C10H8N4O3/c15-9(14-6-3-1-2-4-11-6)7-8(10(16)17)13-5-12-7/h1-5H,(H,12,13)(H,16,17)(H,11,14,15)
  • InChiKey: 
    CXVUEKICGYNMBG-UHFFFAOYSA-N

External links


564988
CHEMBL2419623

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.89 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 232.06 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP -0.07
TPSA 107.97
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 5 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.5000 Eszopiclone DB00402
0.5000 Zopiclone DB01198
0.4516 Rivoceranib DB14765
0.4474 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide DB07183
0.4385 Talotrexin DB06178
0.4310 Nevirapine DB00238
0.4309 Dabigatran DB14726
0.4224 Motesanib DB05575
0.4214 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.4196 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] DB04761
0.4110 Pteroic acid DB04196
0.4105 Pagoclone DB04903
0.4056 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.4056 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.4046 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE DB08665