iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2237

Identifiers

  • Canonical SMILES: 
    Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3ccnc3)c2)c1
  • IUPAC name: 
    N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
  • InChi: 
    InChI=1S/C18H15Cl2N3O/c19-16-7-14(8-17(20)9-16)10-22-18(24)15-3-1-2-13(6-15)11-23-5-4-21-12-23/h1-9,12H,10-11H2,(H,22,24)
  • InChiKey: 
    JZXCLJKOXUVFTA-UHFFFAOYSA-N

External links


137530077
CHEMBL5176836
HHM

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. C5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WDR5/MLL 6.17 Leukemia Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 359.06 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 3.81
TPSA 46.92
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 1 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 C5 KMT2A
Q03164 		WDR5
P61964 		Biochemical assay Fluorescence Polarization 10mer-Thr-FAM pKi (inhibition constant, -log10) 6.17
Ta Structure Name Drugbank ID
0.5412 1-benzylimidazole DB04581
0.5248 Clotrimazole DB00257
0.4946 1-(biphenyl-4-ylmethyl)-1H-imidazole DB08369
0.4848 Declopramide DB06421
0.4830 Liarozole DB13066
0.4825 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) DB04759
0.4821 Chlormidazole DB13611
0.4762 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid DB03605
0.4731 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.4731 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE DB08082
0.4706 Diethyltoluamide DB11282
0.4694 Alrestatin DB02020
0.4654 Bifonazole DB04794
0.4623 Ozagrel DB12017
0.4583 AZD-9056 DB12594