iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1249

Identifiers

  • Canonical SMILES: 
    C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
  • IUPAC name: 
    1-N-[2-(1H-indol-3-yl)ethyl]-4-N-pyridin-4-ylbenzene-1,4-diamine
  • InChi: 
    InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
  • InChiKey: 
    CEGSUKYESLWKJP-UHFFFAOYSA-N

External links


11609586
CHEMBL2137530
9784341
DB12027

External search

Bibliography (2)

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. 36
Alain Philippe Poncelet, Bruno Schoentjes, Pierre-Henri Storck, Virginie Sophie Poncelet, Carina Leys, Janssen Pharmaceutica Nv. . Substituted phenylenediamines as inhibitors of the interaction between mdm2 and p53 None. 36

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 1 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 328.17 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 3.78
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
2 2 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2006032631 36 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
WO2009019274 36 MDM2
Q00987
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.00
WO2006032631 36 MDM2
Q00987
Cellular assay Proliferation assay U87MG cells pIC50 (half maximal inhibitory concentration, -log10) 6.70
Ta Structure Name Drugbank ID
1.0000 Serdemetan DB12027
0.7436 Dimethyltryptamine DB01488
0.7160 Diethyltryptamine DB01460
0.6795 Tryptamine DB08653
0.6591 Bufotenine DB01445
0.6429 Indopan DB01446
0.6170 5-methoxy-N,N-dimethyltryptamine DB14010
0.6146 N-acetylserotonin DB04275
0.6136 Etryptamine DB01546
0.6105 Dipropyl-4-hydroxytryptamine DB13990
0.6042 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.6023 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL DB08649
0.6023 Indoleacetamide DB08652
0.6023 Serotonin DB08839
0.5934 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol DB04236