iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1689

Identifiers

  • Canonical SMILES: 
    Oc1ccc2ccccc2c1C=NNC(=O)c1ccn[nH]1
  • IUPAC name: 
    N'-[(1E)-(2-hydroxynaphthalen-1-yl)methylidene]-2H-pyrazole-3-carbohydrazide
  • InChi: 
    InChI=1S/C15H12N4O2/c20-14-6-5-10-3-1-2-4-11(10)12(14)9-17-19-15(21)13-7-8-16-18-13/h1-9,20H,(H,16,18)(H,19,21)
  • InChiKey: 
    KMDHNWTYSTVILC-UHFFFAOYSA-N

External links


774351

External search

Bibliography (1)

Publication Name
Sanchez TW, Debnath B, Christ F, Otake H, Debyser Z, Neamati N. . Discovery of novel inhibitors of LEDGF/p75-IN protein-protein interactions. Bioorganic & medicinal chemistry. 16

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.15 HIV infectious disease Inhibition
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
23306052 16 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.15
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