iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1681

Identifiers

  • Canonical SMILES: 
    Oc1ccc(C=NNC(=O)c2ccncc2)c(O)c1
  • IUPAC name: 
    N'-[(1E)-(2,4-dihydroxyphenyl)methylidene]pyridine-4-carbohydrazide
  • InChi: 
    InChI=1S/C13H11N3O3/c17-11-2-1-10(12(18)7-11)8-15-16-13(19)9-3-5-14-6-4-9/h1-8,17-18H,(H,16,19)
  • InChiKey: 
    CKBWTRSIUARPEC-UHFFFAOYSA-N

External links


242591
CHEMBL602784

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.40 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 257.08 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 1.14
TPSA 94.81
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 4 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.6818 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.6804 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.6667 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.6667 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.6471 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.6400 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.6346 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.6226 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.5062 Isoniazid DB00951
0.4719 Iproniazid DB04818
0.4508 PAC-1 DB13048
0.4437 Nifuroxazide DB13855
0.4091 Pimobendan DB11450
0.4071 CRA_1144 DB03643
0.4071 2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine DB02287