iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1682

Identifiers

  • Canonical SMILES: 
    Oc1ccc(Br)cc1C=NNC(=O)c1cccnc1
  • IUPAC name: 
    N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
  • InChi: 
    InChI=1S/C13H10BrN3O2/c14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h1-8,18H,(H,17,19)
  • InChiKey: 
    DBMMBUWTQUXOCE-UHFFFAOYSA-N

External links


356436
CHEMBL200144
BDE

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. 5

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 319.00 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.21
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 5 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.40
Ta Structure Name Drugbank ID
0.9519 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.6916 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.6789 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.6789 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.6637 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.6607 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.6522 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.5556 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.4579 5-Bromonicotinamide DB01854
0.4343 Nicotinamide DB02701
0.4030 Picotamide DB13327
0.4019 N-methylnicotinamide DB08840
0.4019 Trigonellamide DB11710
0.4000 Nikethamide DB13655
0.4000 CRA-9334 DB02288