iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2011

Identifiers

  • Canonical SMILES: 
    Cc1c(sc2ccccc12)C(=O)NN=Cc1ccc2ccccc2c1O
  • IUPAC name: 
    N'-[(1-hydroxynaphthalen-2-yl)methylidene]-3-methyl-1-benzothiophene-2-carbohydrazide
  • InChi: 
    InChI=1S/C21H16N2O2S/c1-13-16-7-4-5-9-18(16)26-20(13)21(25)23-22-12-15-11-10-14-6-2-3-8-17(14)19(15)24/h2-12,24H,1H3,(H,23,25)
  • InChiKey: 
    NFKBPLWMLKWNNL-UHFFFAOYSA-N

External links


168317791

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-I7

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
0 2 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 360.09 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.17
TPSA 61.69
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-I7 PCNA
P12004
Cellular assay cell growth inhibition PC-3 PC-3 pIC50 (half maximal inhibitory concentration, -log10) 5.44
10.1124/mol.112.077735 PCNA-I7 PCNA
P12004
Cellular assay cell growth inhibition LNCaP LNCaP pIC50 (half maximal inhibitory concentration, -log10) 5.66
Ta Structure Name Drugbank ID
0.5231 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.5038 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.5038 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.5037 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.4962 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.4855 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.4786 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.4344 Benzo[B]Thiophene-2-Carboxamidine DB04446
0.4194 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.3913 4-Iodobenzo[B]Thiophene-2-Carboxamidine DB03136
0.3766 PAC-1 DB13048
0.3610 Encenicline DB11726
0.3594 Ibodutant DB12042
0.3548 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE DB08788
0.3526 Thieno[2,3-B]Pyridine-2-Carboxamidine DB03876