iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2036

Identifiers

  • Canonical SMILES: 
    C[C@H]1CN(C(=O)c2ccco2)c2ccccc2N1C(C)=O
  • IUPAC name: 
    1-[(2S)-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-1-yl]ethan-1-one
  • InChi: 
    InChI=1S/C16H16N2O3/c1-11-10-17(16(20)15-8-5-9-21-15)13-6-3-4-7-14(13)18(11)12(2)19/h3-9,11H,10H2,1-2H3/t11-/m0/s1
  • InChiKey: 
    PQZDVDAGCKDFQI-NSHDSACASA-N

External links


118080263
CHEMBL4208254
9GY

External search

Bibliography (1)

Publication Name
Millan David S., Kayser-Bricker Katherine J., Martin Matthew W., Talbot Adam C., Schiller Shawn E. R., Herbertz Torsten, Williams Grace L., Luke George P., Hubbs Stephen, Alvarez Morales Monica A., Cardillo Daniel, Troccolo Paul, Mendes Rachel L., McKinnon Crystal. . Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains ACS Medicinal Chemistry Letters. compound 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 284.12 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 1.34
TPSA 53.76
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
10.1021/acsmedchemlett.7b00191 compound 6 BRD4
Q9ESU6 		H33
P84243 		Biochemical assay alphascreen BRD4 pIC50 (half maximal inhibitory concentration, -log10) 4.85
Ta Structure Name Drugbank ID
0.6301 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide DB08021
0.5844 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE DB07167
0.5000 Dibenzepin DB13225
0.4852 Mirfentanil DB09175
0.4812 Furoyl-Leucine DB02215
0.4671 Bentiromide DB00522
0.4589 Darexaban DB12289
0.4546 Bradanicline DB06090
0.4507 Balicatib DB12239
0.4503 Prazosin DB00457
0.4494 Delparantag DB12955
0.4438 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide DB07020
0.4417 Vesnarinone DB12082
0.4320 Piromelatine DB12288
0.4286 Furosemide DB00695