iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2198

Identifiers

  • Canonical SMILES: 
    CN1c2ccccc2NC(CC1=O)c1ccccc1
  • IUPAC name: 
    1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
  • InChi: 
    InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3
  • InChiKey: 
    FHOSJKIPIAZPJP-UHFFFAOYSA-N

External links


2824992
CHEMBL1620811
2NJ

External search

Bibliography (1)

Publication Name
Zhao Hongtao, Gartenmann Lisa, Dong Jing, Spiliotopoulos Dimitrios, Caflisch Amedeo. . Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking Bioorganic & Medicinal Chemistry Letters. Compound 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 252.13 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 2.27
TPSA 32.34
RB 1
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
10.1016/j.bmcl.2014.04.017 Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4(1) pIC50 (half maximal inhibitory concentration, -log10) 5.12
Ta Structure Name Drugbank ID
0.6442 4-Phenylfentanyl DB09168
0.5670 Benzylfentanyl DB09182
0.5556 ��-Methylfentanyl DB01557
0.5454 Butyrfentanyl DB09173
0.5454 ��-Methylacetylfentanyl DB01532
0.5393 Tacedinaline DB12291
0.5385 AR-42 DB12707
0.5326 Bamipine DB13489
0.5252 ��-Methylfentanyl DB09171
0.5252 Fentanyl DB00813
0.5252 3-Methylfentanyl DB01571
0.5196 Phenaridine DB09178
0.5122 Encainide DB01228
0.5111 Ezetimibe DB00973
0.5000 Pyroquilon DB02756