iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2230

Identifiers

  • Canonical SMILES: 
    CCn1c2ccc(C=O)cc2n(CC)c1=O
  • IUPAC name: 
    1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbaldehyde
  • InChi: 
    InChI=1S/C12H14N2O2/c1-3-13-10-6-5-9(8-15)7-11(10)14(4-2)12(13)16/h5-8H,3-4H2,1-2H3
  • InChiKey: 
    JZPXIWMYTZXPIF-UHFFFAOYSA-N

External links


6484105
CHEMBL4094383

External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Coumpound 10

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 218.11 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 1.66
TPSA 40.62
RB 3
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
28535045 Coumpound 10 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 3.85
Ta Structure Name Drugbank ID
0.5741 Proquazone DB13649
0.5195 5-methylbenzimidazole DB03177
0.5128 5,6-Dimethylbenzimidazole DB02591
0.5082 Bezitramide DB01459
0.5038 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID DB07827
0.4956 Oxatomide DB12877
0.4915 Flibanserin DB04908
0.4874 Pimozide DB01100
0.4854 3-isobutyl-1-methyl-7H-xanthine DB07954
0.4809 Sumanirole DB06477
0.4786 LY-3023414 DB12167
0.4737 SP-8203 DB11670
0.4732 Domperidone DB01184
0.4702 Dactolisib DB11651
0.4673 Pentifylline DB13634