iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2014

Identifiers

  • Canonical SMILES: 
    Oc1c(C(=O)NNC(=O)c2ccccc2N(=O)=O)c(=O)[nH]c2ccccc12
  • IUPAC name: 
    N'-(4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)-2-nitrobenzohydrazide
  • InChi: 
    InChI=1S/C17H12N4O6/c22-14-9-5-1-3-7-11(9)18-16(24)13(14)17(25)20-19-15(23)10-6-2-4-8-12(10)21(26)27/h1-8H,(H,19,23)(H,20,25)(H2,18,22,24)
  • InChiKey: 
    TYYRCNXSLCGOHA-UHFFFAOYSA-N

External links


3115951
CHEMBL241596

External search

Bibliography (1)

Publication Name
Tan Zongqing, Wortman Matthew, Dillehay Kelsey L., Seibel William L., Evelyn Chris R., Smith Shanna J., Malkas Linda H., Zheng Yi, Lu Shan, Dong Zhongyun. . Small-Molecule Targeting of Proliferating Cell Nuclear Antigen Chromatin Association Inhibits Tumor Cell Growth Molecular Pharmacology. PCNA-I10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
PCNA trimer 5.66 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 368.08 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP 0.83
TPSA 153.38
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1124/mol.112.077735 PCNA-I10 PCNA
P12004
Cellular assay cell growth inhibition LNCaP LNCaP pIC50 (half maximal inhibitory concentration, -log10) 5.66
Ta Structure Name Drugbank ID
0.5674 Roquinimex DB11366
0.5062 Laquinimod DB06685
0.5000 Paquinimod DB13118
0.4908 Tasquinimod DB05861
0.4551 Ivacaftor DB08820
0.4551 Deutivacaftor DB15141
0.4416 Nequinate DB11433
0.4407 CPI-1205 DB14581
0.4307 Rosoxacin DB00817
0.4238 Buquinolate DB11378
0.4228 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.4210 GSK-364735 DB13119
0.4183 Oxolinic acid DB13627
0.4173 Picotamide DB13327
0.4110 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide DB07040