iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2006

Identifiers

  • Canonical SMILES: 
    Oc1c(C=NNC(=O)c2ccn[nH]2)ccc2ccccc12
  • IUPAC name: 
    N'-[(1-hydroxynaphthalen-2-yl)methylidene]-1H-pyrazole-5-carbohydrazide
  • InChi: 
    InChI=1S/C15H12N4O2/c20-14-11(6-5-10-3-1-2-4-12(10)14)9-17-19-15(21)13-7-8-16-18-13/h1-9,20H,(H,16,18)(H,19,21)
  • InChiKey: 
    YMJZTJJCMOKSAP-UHFFFAOYSA-N

External links


168317556

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-I2

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 6 0 0

Targets

PPI family Best activity Diseases MMoA
PCNA trimer 6.25 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 280.10 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 1.87
TPSA 90.37
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 6 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1124/mol.112.077735 PCNA-I2 PCNA
P12004
Cellular assay cell growth inhibition MCF-7 MCF7 mammary carcinoma cells pIC50 (half maximal inhibitory concentration, -log10) 6.00
10.1124/mol.112.077735 PCNA-I2 PCNA
P12004
Cellular assay cell growth inhibition PC-3 PC-3 pIC50 (half maximal inhibitory concentration, -log10) 6.01
10.1124/mol.112.077735 PCNA-I2 PCNA
P12004
Cellular assay cell growth inhibition DU145 DU145 pIC50 (half maximal inhibitory concentration, -log10) 5.92
10.1124/mol.112.077735 PCNA-I2 PCNA
P12004
Cellular assay cell growth inhibition LAPC-4 LAPC-4 pIC50 (half maximal inhibitory concentration, -log10) 5.75
10.1124/mol.112.077735 PCNA-I2 PCNA
P12004
Cellular assay cell growth inhibition LNCaP LNCaP pIC50 (half maximal inhibitory concentration, -log10) 6.25
10.1124/mol.112.077735 PCNA-I2 PCNA
P12004
Cellular assay cell growth inhibition A375 A375 pIC50 (half maximal inhibitory concentration, -log10) 5.43
Ta Structure Name Drugbank ID
0.5872 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.5780 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.5536 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.5536 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.5431 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.5391 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.5210 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.5039 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.4198 PAC-1 DB13048
0.4087 N-phenyl-1H-pyrazole-3-carboxamide DB08135
0.4079 Nifuroxazide DB13855
0.3861 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol DB03996
0.3786 Facinicline DB05586
0.3767 Granisetron DB00889
0.3649 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide DB08133