iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1692

Identifiers

  • Canonical SMILES: 
    Cc1occc1C(=O)NNC=C1C(=O)N(C(=O)c2ccccc12)c1ccccc1Cl
  • IUPAC name: 
    N'-{[(4E)-2-(2-chlorophenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl}-2-methylfuran-3-carbohydrazide
  • InChi: 
    InChI=1S/C22H16ClN3O4/c1-13-14(10-11-30-13)20(27)25-24-12-17-15-6-2-3-7-16(15)21(28)26(22(17)29)19-9-5-4-8-18(19)23/h2-12,24H,1H3,(H,25,27)
  • InChiKey: 
    BMHRBAYCUDJCDU-UHFFFAOYSA-N

External links


6839194
CHEMBL2311881

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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.10 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 421.08 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.24
TPSA 91.65
RB 4
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 26 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.10
Ta Structure Name Drugbank ID
0.5090 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione DB07156
0.4177 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08498
0.4094 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.4068 SU-11652 DB08009
0.4033 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate DB08497
0.3958 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE DB08063
0.3891 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide DB08499
0.3874 Pagoclone DB04903
0.3843 Nintedanib DB09079
0.3825 Famitinib DB11741
0.3774 NP-G2-044 DB14995
0.3735 SB-409513 DB01793
0.3692 Lifitegrast DB11611
0.3629 Dirlotapide DB11399
0.3616 Sunitinib DB01268