iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1705

Identifiers

  • Canonical SMILES: 
    Cc1ccc(NN=C2/Sc3ccccc3C2=O)cc1
  • IUPAC name: 
    (2Z)-2-[2-(4-methylphenyl)hydrazin-1-ylidene]-1-benzothiophen-3-one
  • InChi: 
    InChI=1S/C15H12N2OS/c1-10-6-8-11(9-7-10)16-17-15-14(18)12-4-2-3-5-13(12)19-15/h2-9,16H,1H3
  • InChiKey: 
    YFMADDFFVFAOSW-UHFFFAOYSA-N

External links


6802170
CHEMBL2311903

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. 48

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.22 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 268.07 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 4.66
TPSA 41.46
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 48 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.22
Ta Structure Name Drugbank ID
0.3248 Levosimendan DB00922
0.3245 Tanomastat DB06276
0.3147 Zaltoprofen DB06737
0.3077 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide DB07105
0.3064 Eletriptan DB00216
0.3028 Salirasib DB12681
0.3020 3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid DB08668
0.2903 Simendan DB12286
0.2899 Captodiame DB09014
0.2867 Edaravone DB12243
0.2850 Eltrombopag DB06210
0.2834 Tazarotene DB00799
0.2831 Naftazone DB13680
0.2820 S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea DB02141
0.2816 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE DB07868