iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1693

Identifiers

  • Canonical SMILES: 
    COCCN1C(=S)NC(=O)C(=CNNC(=O)c2cc(Cl)ccc2O)C1=O
  • IUPAC name: 
    5-chloro-2-hydroxy-N'-{[(5Z)-1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}benzohydrazide
  • InChi: 
    InChI=1S/C15H15ClN4O5S/c1-25-5-4-20-14(24)10(12(22)18-15(20)26)7-17-19-13(23)9-6-8(16)2-3-11(9)21/h2-3,6-7,17,21H,4-5H2,1H3,(H,19,23)(H,18,22,26)
  • InChiKey: 
    NHZOSAMEQCKTAP-UHFFFAOYSA-N

External links


44482610
CHEMBL2311882

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. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.89 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 398.05 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP 1.35
TPSA 120.00
RB 6
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 27 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.89
Ta Structure Name Drugbank ID
0.4261 Ticalopride DB06422
0.4093 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE DB08198
0.4088 Mosapride DB11675
0.4051 Naronapride DB05542
0.4031 Cisapride DB00604
0.3882 Clebopride DB13511
0.3793 Monastrol DB04331
0.3596 Renzapride DB04917
0.3575 Febarbamate DB13303
0.3532 Glyburide DB01016
0.3507 A-98881 DB02804
0.3503 Raclopride DB12518
0.3490 DA-6886 DB12853
0.3480 Relenopride DB12798
0.3444 Clopamide DB13792