iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1718

Identifiers

  • Canonical SMILES: 
    Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NN)cc1
  • IUPAC name: 
    5-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-4-carboxamide
  • InChi: 
    InChI=1S/C12H13N5O2/c1-7-2-4-8(5-3-7)16-11(18)9-10(12(19)17-13)15-6-14-9/h2-6H,13H2,1H3,(H,14,15)(H,16,18)(H,17,19)
  • InChiKey: 
    MBISWCGGLARJBA-UHFFFAOYSA-N

External links


823571
CHEMBL1534378

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.80 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 259.11 g/mol
HBA 7
HBD 5
HBA + HBD 12
AlogP 0.32
TPSA 112.90
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 14 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.80
Ta Structure Name Drugbank ID
0.4880 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE DB08758
0.4413 Talotrexin DB06178
0.4390 Indoprofen DB08951
0.4286 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4258 Pteric acid DB04357
0.4221 Pteroic acid DB04196
0.4186 Indobufen DB12545
0.4152 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07689
0.4152 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE DB07765
0.4011 Aminopterin DB08878
0.4011 Methotrexate DB00563
0.4000 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.3951 FR236913 DB02830
0.3942 Acedoben DB04500
0.3939 L-778123 DB07227