iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1704

Identifiers

  • Canonical SMILES: 
    OC1=Cc2ccccc2C(=N/Nc2ccc(Cl)cc2)C1=O
  • IUPAC name: 
    (1E)-1-[2-(4-chlorophenyl)hydrazin-1-ylidene]-3-hydroxynaphthalen-2-one
  • InChi: 
    InChI=1S/C16H11ClN2O2/c17-11-5-7-12(8-6-11)18-19-15-13-4-2-1-3-10(13)9-14(20)16(15)21/h1-9,18,20H
  • InChiKey: 
    MACZXHASJQIUCK-UHFFFAOYSA-N

External links


6154471
CHEMBL2311902

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. 47

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.52 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 298.05 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.41
TPSA 61.69
RB 2
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 47 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.52
Ta Structure Name Drugbank ID
0.4142 Naftazone DB13680
0.3927 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone DB04281
0.3802 Lapachone DB11948
0.3614 Simendan DB12286
0.3558 Cryptotanshinone DB15579
0.3553 (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene DB08264
0.3526 Levosimendan DB00922
0.3518 PF-03882845 DB11814
0.3450 Polmacoxib DB12399
0.3378 Pelubiprofen DB12150
0.3254 Pitavastatin DB08860
0.3222 GDC-0810 DB12253
0.3168 BMS-181156 DB02466
0.3158 8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid DB02566
0.3148 METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE DB08330