iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2008

Identifiers

  • Canonical SMILES: 
    Oc1c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]c2ccccc12
  • IUPAC name: 
    N'-(4-bromobenzenesulfonyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
  • InChi: 
    InChI=1S/C16H12BrN3O5S/c17-9-5-7-10(8-6-9)26(24,25)20-19-16(23)13-14(21)11-3-1-2-4-12(11)18-15(13)22/h1-8,20H,(H,19,23)(H2,18,21,22)
  • InChiKey: 
    OCPSHQZXGYIEAT-UHFFFAOYSA-N

External links


1087428

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-I4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 2 0 0

Targets

PPI family Best activity Diseases MMoA
PCNA trimer 6.17 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 436.97 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 1.41
TPSA 124.63
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 0 2 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1124/mol.112.077735 PCNA-I4 PCNA
P12004
Cellular assay cell growth inhibition PC-3 PC-3 pIC50 (half maximal inhibitory concentration, -log10) 5.52
10.1124/mol.112.077735 PCNA-I4 PCNA
P12004
Cellular assay cell growth inhibition LNCaP LNCaP pIC50 (half maximal inhibitory concentration, -log10) 6.17
Ta Structure Name Drugbank ID
0.4939 Roquinimex DB11366
0.4590 Paquinimod DB13118
0.4432 Tasquinimod DB05861
0.4402 Laquinimod DB06685
0.4303 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.4181 Ivacaftor DB08820
0.4181 Deutivacaftor DB15141
0.4180 Velusetrag DB12702
0.4171 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4167 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one DB07275
0.4124 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide DB08659
0.4103 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE DB08791
0.4019 PRX-03140 DB05596
0.4017 1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone DB08278
0.3950 CPI-1205 DB14581