iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1683

Identifiers

  • Canonical SMILES: 
    COc1cc(Br)cc(C=NNC(=O)c2ccccn2)c1O
  • IUPAC name: 
    N'-[(1E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]pyridine-2-carbohydrazide
  • InChi: 
    InChI=1S/C14H12BrN3O3/c1-21-12-7-10(15)6-9(13(12)19)8-17-18-14(20)11-4-2-3-5-16-11/h2-8,19H,1H3,(H,18,20)
  • InChiKey: 
    ZMECOPHBTSLPQS-UHFFFAOYSA-N

External links


1138366
CHEMBL2311867

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. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.89 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 349.01 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 2.44
TPSA 83.81
RB 4
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 6 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.89
Ta Structure Name Drugbank ID
0.6532 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.6260 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.6230 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.6176 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.6129 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.5984 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.5920 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.5802 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.4444 J147 DB13957
0.4214 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4157 Pimobendan DB11450
0.3987 CRA_10656 DB04470
0.3986 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine DB01905
0.3976 Roxadustat DB04847
0.3955 Talampanel DB04982