iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1686

Identifiers

  • Canonical SMILES: 
    CCOc1cccc(C=NNC(=O)c2n[nH]c3CCCc23)c1O
  • IUPAC name: 
    N'-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylidene]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbohydrazide
  • InChi: 
    InChI=1S/C16H18N4O3/c1-2-23-13-8-3-5-10(15(13)21)9-17-20-16(22)14-11-6-4-7-12(11)18-19-14/h3,5,8-9,21H,2,4,6-7H2,1H3,(H,18,19)(H,20,22)
  • InChiKey: 
    IGRPXAZQJGUXPW-UHFFFAOYSA-N

External links


744899
CHEMBL2311872

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.70 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 314.14 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 2.32
TPSA 99.60
RB 5
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 13 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.70
Ta Structure Name Drugbank ID
0.4329 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE DB08034
0.4035 PF-05175157 DB12096
0.3933 Olorinab DB14998
0.3931 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide DB06978
0.3721 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07098
0.3657 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07097
0.3641 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol DB03996
0.3617 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE DB07445
0.3606 Talampanel DB04982
0.3605 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide DB06949
0.3587 Ibudilast DB05266
0.3585 Pimobendan DB11450
0.3575 MK-0354 DB05939
0.3575 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB06950
0.3563 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide DB07044