iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 913

Identifiers

  • Canonical SMILES: 
    CCC[C@H](C(O)=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(CCC)c1=O
  • IUPAC name: 
    2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid
  • InChi: 
    InChI=1S/C23H24ClNO3/c1-3-8-17(23(27)28)21-20(15-9-6-5-7-10-15)18-14-16(24)11-12-19(18)25(13-4-2)22(21)26/h5-7,9-12,14,17H,3-4,8,13H2,1-2H3,(H,27,28)/t17-/m0/s1
  • InChiKey: 
    TXCVYBJXPPFXOD-KRWDZBQOSA-N

External links


168318023
24603832

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. 4

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.03 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 397.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.33
TPSA 57.61
RB 7
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 4 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.03
Ta Structure Name Drugbank ID
0.5207 Aleplasinin DB12635
0.5135 (2S)-2-(1H-indol-3-yl)pentanoic acid DB06981
0.5099 (2S)-2-(1H-indol-3-yl)hexanoic acid DB06980
0.5088 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid DB06982
0.5027 Tipifarnib DB04960
0.4850 LGD-3303 DB13937
0.4845 Licofelone DB04725
0.4726 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE DB08159
0.4724 (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid DB01765
0.4697 CP-609754 DB12640
0.4663 (1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid DB03121
0.4663 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE DB07867
0.4656 Indomethacin DB00328
0.4637 Selisistat DB13978
0.4551 Flumequine DB08972