iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2402

Identifiers

  • Common name: NSC140873
  • Canonical SMILES: 
    NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1
  • IUPAC name: 
    2-amino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]acetamide
  • InChi: 
    InChI=1S/C13H12ClN3O2/c14-8-3-4-10(17-12(18)7-15)9(6-8)13(19)11-2-1-5-16-11/h1-6,16H,7,15H2,(H,17,18)
  • InChiKey: 
    HEMNVSCJOZIBEQ-UHFFFAOYSA-N

External links


284708
CHEMBL1450586

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. NSC140873

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 277.06 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 2.00
TPSA 89.60
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 NSC140873 PEBB
Q13951 		RUNX1
Q01196 		Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.46
22912405 NSC140873 PEBB
Q13951 		RUNX1
Q01196 		Biochemical assay TR-FRET pIC50 (half maximal inhibitory concentration, -log10) 5.20
Ta Structure Name Drugbank ID
0.5530 Nordazepam DB14028
0.5530 Diazepam DB00829
0.5252 Delorazepam DB01511
0.5072 Pixantrone DB06193
0.5069 Temazepam DB00231
0.5069 Oxazepam DB00842
0.5034 Fludiazepam DB01567
0.5000 N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide DB07288
0.5000 Pinazepam DB13335
0.4966 Prazepam DB01588
0.4966 Halazepam DB00801
0.4963 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID DB07085
0.4886 Tolmetin DB00500
0.4884 Medazepam DB13437
0.4834 Clorazepic acid DB00628