iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1187

Identifiers

  • Canonical SMILES: 
    OCc1cc(Nc2ccc3N(CCc4c[nH]c5ccccc45)CCCc3c2)ccn1
  • IUPAC name: 
    [4-[[1-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]amino]pyridin-2-yl]methanol
  • InChi: 
    InChI=1S/C25H26N4O/c30-17-22-15-21(9-11-26-22)28-20-7-8-25-18(14-20)4-3-12-29(25)13-10-19-16-27-24-6-2-1-5-23(19)24/h1-2,5-9,11,14-16,27,30H,3-4,10,12-13,17H2,(H,26,28)
  • InChiKey: 
    WOMWPSFGPKCCQV-UHFFFAOYSA-N

External links


59452421

External search

Bibliography (1)

Publication Name
Pierre-Henri Storck, Bruno Schoentjes, Arnaud Marcel Pierre Piettre, Philipp Ermert, Virginie Sophie Poncelet, Imre Christian Francis Csoka, Janssen Pharmaceutica Nv. . Inhibitors of the interaction between mdm2 and p53 None. 66

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 5.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 398.21 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.21
TPSA 64.18
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2009037343 66 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2009037343 66 MDM2
Q00987
Cellular assay Proliferation assay A2780 cells pIC50 (half maximal inhibitory concentration, -log10) 5.85
Ta Structure Name Drugbank ID
0.6393 Serdemetan DB12027
0.5753 TACRINE(8)-4-AMINOQUINOLINE DB04616
0.5753 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM DB04617
0.5168 9-N-Phenylmethylamino-Tacrine DB03672
0.5096 Frovatriptan DB00998
0.5000 Diethyltryptamine DB01460
0.4946 LTX-109 DB12711
0.4906 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE DB07940
0.4906 Gramicidin D DB00027
0.4894 Pyroquilon DB02756
0.4889 (R)-tacrine(10)-hupyridone DB04614
0.4889 (S)-tacrine(10)-hupyridone DB04615
0.4835 Nadifloxacin DB12447
0.4812 LTX-315 DB12748
0.4788 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991