iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 149

Identifiers

  • Canonical SMILES: 
    Cc1cccc2c(Nc3ccc(NCCc4c[nH]c5ccccc45)cc3)ccnc12
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(8-methylquinolin-4-yl)benzene-1,4-diamine
  • InChi: 
    InChI=1S/C26H24N4/c1-18-5-4-7-23-25(14-16-28-26(18)23)30-21-11-9-20(10-12-21)27-15-13-19-17-29-24-8-3-2-6-22(19)24/h2-12,14,16-17,27,29H,13,15H2,1H3,(H,28,30)
  • InChiKey: 
    JGFRZVMGUBXGKO-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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 392.20 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 5.67
TPSA 52.74
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 22 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 22 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.9873 Serdemetan DB12027
0.7342 Dimethyltryptamine DB01488
0.7073 Diethyltryptamine DB01460
0.6709 Tryptamine DB08653
0.6517 Bufotenine DB01445
0.6353 Indopan DB01446
0.6105 5-methoxy-N,N-dimethyltryptamine DB14010
0.6082 N-acetylserotonin DB04275
0.6067 Etryptamine DB01546
0.6042 Dipropyl-4-hydroxytryptamine DB13990
0.5979 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5955 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.5955 Indoleacetamide DB08652
0.5955 Serotonin DB08839
0.5870 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236