iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 731

Identifiers

  • Canonical SMILES: 
    OC(=O)Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
  • IUPAC name: 
    2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetic acid
  • InChi: 
    InChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)
  • InChiKey: 
    SHDUUQWYFNJIAG-UHFFFAOYSA-N

External links


921795
CHEMBL1230532
804714
723

External search

Bibliography (2)

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. 3
Hu G, Li X, Zhang X, Li Y, Ma L, Yang LM, Liu G, Li W, Huang J, Shen X, Hu L, Zheng YT, Tang Y. . Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays. Journal of medicinal chemistry. A

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 4.93 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 313.05 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.15
TPSA 66.40
RB 3
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
2 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20473303 3 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.91
23046280 A PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.93
Ta Structure Name Drugbank ID
0.5454 (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid DB01765
0.5310 Indoleacetic acid DB07950
0.5038 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837
0.5034 Aleplasinin DB12635
0.4956 Carprofen DB00821
0.4939 Tipifarnib DB04960
0.4830 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE DB07871
0.4803 (2S)-2-(1H-indol-3-yl)pentanoic acid DB06981
0.4769 (2S)-2-(1H-indol-3-yl)hexanoic acid DB06980
0.4655 CP-609754 DB12640
0.4640 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE DB07868
0.4621 LGD-3303 DB13937
0.4610 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE DB07867
0.4575 Rebamipide DB11656
0.4571 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE DB07202