iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2233

Identifiers

  • Canonical SMILES: 
    CC(NC(=O)c1cccc(CNC2=NCCN2)c1)c1cccc(Cl)c1
  • IUPAC name: 
    N-[1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
  • InChi: 
    InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)
  • InChiKey: 
    ZHGJIKXLESXIHK-UHFFFAOYSA-N

External links


146370875
CHEMBL5175404
HLM

External search

Bibliography (1)

Publication Name
Aho Erin R., Wang Jing, Gogliotti Rocco D., Howard Gregory C., Phan Jason, Acharya Pankaj, Macdonald Jonathan D., Cheng Ken, Lorey Shelly L., Lu Bin, Wenzel Sabine, Foshage Audra M., Alvarado Joseph, Wang Feng, Shaw J. Grace, Zhao Bin, Weissmiller April M., Thomas Lance R., Vakoc Christopher R., Hall Matthew D., Hiebert Scott W., Liu Qi, Stauffer Shaun R., Fesik Stephen W., Tansey William P.. . Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity Cell Reports. C2

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 7.65 Leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 356.14 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 2.91
TPSA 67.13
RB 5
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
10.1016/j.celrep.2019.02.047 C2 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization 10mer-Thr-FAM pKi (inhibition constant, -log10) 6.52
10.1016/j.celrep.2019.02.047 C2 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.65
Ta Structure Name Drugbank ID
0.4516 Bethanidine DB00217
0.4486 Declopramide DB06421
0.4437 Mazindol DB00579
0.4362 Anagrelide DB00261
0.4356 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082
0.4301 Diethyltoluamide DB11282
0.4206 Alrestatin DB02020
0.4198 Ixazomib DB09570
0.4196 Eticlopride DB15492
0.4194 GSK-424887 DB12219
0.4190 Meclizine DB00737
0.4186 AZD-9056 DB12594
0.4173 Cariporide DB06468
0.4161 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4154 Saredutant DB06660