iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1684

Identifiers

  • Canonical SMILES: 
    Oc1ccccc1C=NNC(=O)c1cnccn1
  • IUPAC name: 
    N'-[(1E)-(2-hydroxyphenyl)methylidene]pyrazine-2-carbohydrazide
  • InChi: 
    InChI=1S/C12H10N4O2/c17-11-4-2-1-3-9(11)7-15-16-12(18)10-8-13-5-6-14-10/h1-8,17H,(H,16,18)
  • InChiKey: 
    FNOAOFIHRVSHJT-UHFFFAOYSA-N

External links


760529
CHEMBL569410

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 6.40 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 242.08 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 0.61
TPSA 87.47
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 7 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 6.40
Ta Structure Name Drugbank ID
0.5703 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.4876 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.4793 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.4715 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044
0.4715 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.4603 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.4574 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.4531 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.4433 Pyrazinamide DB00339
0.4308 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE DB08758
0.3885 PAC-1 DB13048
0.3828 Morinamide DB13417
0.3780 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol DB03996
0.3742 J147 DB13957
0.3710 Favipiravir DB12466