iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1121

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@@H](CC=C)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
  • IUPAC name: 
    2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid
  • InChi: 
    InChI=1S/C20H16ClNO3/c1-2-6-14(20(24)25)18-17(12-7-4-3-5-8-12)15-11-13(21)9-10-16(15)22-19(18)23/h2-5,7-11,14H,1,6H2,(H,22,23)(H,24,25)/t14-/m0/s1
  • InChiKey: 
    VTYFWGGPJJWNMF-AWEZNQCLSA-N

External links


168317876
24603833

External search

Bibliography (1)

Publication Name
Christ F, Voet A, Marchand A, Nicolet S, Desimmie BA, Marchand D, Bardiot D, Van der Veken NJ, Van Remoortel B, Strelkov SV, De Maeyer M, Chaltin P, Debyser Z. . Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nature chemical biology. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.88 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 353.08 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.28
TPSA 66.40
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
20473303 5 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.88
Ta Structure Name Drugbank ID
0.4929 (2S)-2-(1H-indol-3-yl)pentanoic acid DB06981
0.4895 (2S)-2-(1H-indol-3-yl)hexanoic acid DB06980
0.4803 (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid DB01765
0.4759 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE DB07868
0.4730 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE DB07867
0.4611 Rebamipide DB11656
0.4536 Tipifarnib DB04960
0.4485 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE DB07871
0.4478 Indoleacetic acid DB07950
0.4469 6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone DB07869
0.4468 3-(INDOL-3-YL) LACTATE DB07060
0.4405 Aleplasinin DB12635
0.4342 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837
0.4294 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid DB06982
0.4245 3-Indolebutyric Acid DB02740