iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1685

Identifiers

  • Canonical SMILES: 
    Oc1ccc2ccccc2c1C=NNC(=O)c1ccncc1
  • IUPAC name: 
    N'-[(1E)-(2-hydroxynaphthalen-1-yl)methylidene]pyridine-4-carbohydrazide
  • InChi: 
    InChI=1S/C17H13N3O2/c21-16-6-5-12-3-1-2-4-14(12)15(16)11-19-20-17(22)13-7-9-18-10-8-13/h1-11,21H,(H,20,22)
  • InChiKey: 
    WQSHHAVECQJKLX-UHFFFAOYSA-N

External links


4491
CHEMBL1698529

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 291.10 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.43
TPSA 74.58
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 9 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.6598 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.6531 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.6486 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.6300 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.6300 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.6116 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.6000 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.5888 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.5190 Isoniazid DB00951
0.4828 Iproniazid DB04818
0.4463 PAC-1 DB13048
0.4397 Nifuroxazide DB13855
0.4144 CRA_1144 DB03643
0.4144 2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine DB02287
0.4052 Pimobendan DB11450