iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1549

Identifiers

  • Canonical SMILES: 
    Oc1cccc2c(Nc3ccc(NCCc4c[nH]c5ccccc45)cc3)ccnc12
  • IUPAC name: 
    4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]quinolin-8-ol
  • InChi: 
    InChI=1S/C25H22N4O/c30-24-7-3-5-21-23(13-15-27-25(21)24)29-19-10-8-18(9-11-19)26-14-12-17-16-28-22-6-2-1-4-20(17)22/h1-11,13,15-16,26,28,30H,12,14H2,(H,27,29)
  • InChiKey: 
    NBMGATCQMUQWKK-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jean Fernand Armand Lacrampe, Christophe Meyer, Yannick Aimé Eddy LIGNY, Imre Christian Francis Csoka, Hijfte Luc Van, Janine Arts, Bruno Schoentjes, Camille Georges Wermuth, Bruno Giethlen, Jean-Marie Contreras, Muriel Joubert, Janssen Pharmaceutica N.V.. . Inhibitors of the interaction between mdm2 and p53 None. 27

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 394.18 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 4.85
TPSA 72.97
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
WO2006032631 27 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.52
WO2006032631 27 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.10
Ta Structure Name Drugbank ID
0.8667 Serdemetan DB12027
0.6808 Bufotenine DB01445
0.6444 Dimethyltryptamine DB01488
0.6413 Diethyltryptamine DB01460
0.6400 5-methoxy-N,N-dimethyltryptamine DB14010
0.6372 N-acetylserotonin DB04275
0.6337 Dipropyl-4-hydroxytryptamine DB13990
0.6277 Serotonin DB08839
0.6274 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6018 Melatonin DB01065
0.5889 Tryptamine DB08653
0.5625 Indopan DB01446
0.5565 Rizatriptan DB00953
0.5547 Oxypertine DB13403
0.5454 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649