iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2403

Identifiers

  • Common name: MLS000548294
  • Canonical SMILES: 
    NC(=O)N(CCC(O)=O)c1ccccc1
  • IUPAC name: 
    3-[carbamoyl(phenyl)amino]propanoic acid
  • InChi: 
    InChI=1S/C10H12N2O3/c11-10(15)12(7-6-9(13)14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,15)(H,13,14)
  • InChiKey: 
    FFQLMOLDTSZBCK-UHFFFAOYSA-N

External links


768985
CHEMBL1566002

External search

Bibliography (1)

Publication Name
Cunningham L, Finckbeiner S, Hyde RK, Southall N, Marugan J, Yedavalli VR, Dehdashti SJ, Reinhold WC, Alemu L, Zhao L, Yeh JR, Sood R, Pommier Y, Austin CP, Jeang KT, Zheng W, Liu P. . Identification of benzodiazepine Ro5-3335 as an inhibitor of CBF leukemia through quantitative high throughput screen against RUNX1-CBFβ interaction. Proceedings of the National Academy of Sciences of the United States of America. MLS000548294

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
RUNX1 / CBFb 5.46 acute lymphoblastic leukemia (disease) Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 208.08 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 0.46
TPSA 86.46
RB 4
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22912405 MLS000548294 PEBB
Q13951 		RUNX1
Q01196 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 4.85
22912405 MLS000548294 PEBB
Q13951 		RUNX1
Q01196 		Biochemical assay TR-FRET pIC50 (half maximal inhibitory concentration, -log10) 5.46
Ta Structure Name Drugbank ID
0.6049 Iocetamic acid DB09403
0.5833 (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid DB07057
0.5385 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid DB07825
0.5190 Bucetin DB13278
0.5125 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID DB08378
0.4865 Tocainide DB01056
0.4800 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE DB07553
0.4767 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE DB07155
0.4757 Iobenzamic acid DB13428
0.4756 N-Cyclohexyl-N'-(4-Iodophenyl)Urea DB02029
0.4675 Vorinostat DB02546
0.4615 Acetaminophen DB00316
0.4516 1,3-diphenylurea DB07496
0.4483 ��-Methylfentanyl DB09171
0.4483 Fentanyl DB00813