iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2382

Identifiers

  • Canonical SMILES: 
    CC(=O)NCc1cc(Cl)ccc1-n1c(C)nnc1C
  • IUPAC name: 
    N-{[5-chloro-2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
  • InChi: 
    InChI=1S/C13H15ClN4O/c1-8-16-17-9(2)18(8)13-5-4-12(14)6-11(13)7-15-10(3)19/h4-6H,7H2,1-3H3,(H,15,19)
  • InChiKey: 
    HQUQIZCPRFKLBL-UHFFFAOYSA-N

External links


155524696
CHEMBL4455427

External search

Bibliography (1)

Publication Name
Mader Pavel, Mendoza-Sanchez Rodrigo, Iqbal Aman, Dong Aiping, Dobrovetsky Elena, Corless Victoria B., Liew Sean K., Houliston Scott R., De Freitas Renato Ferreira, Smil David, Sena Carlo C. Dela, Kennedy Steven, Diaz Diego B., Wu Hong, Dombrovski Ludmila, Allali-Hassani Abdellah, Min Jinrong, Schapira Matthieu, Vedadi Masoud, Brown Peter J., Santhakumar Vijayaratnam, Yudin Andrei K., Arrowsmith Cheryl H.. . Identification and characterization of the first fragment hits for SETDB1 Tudor domain Bioorganic & Medicinal Chemistry. 9b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SETDB1 / H3 2.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 278.09 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 0.57
TPSA 59.81
RB 2
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.bmc.2019.07.020 9b SETB1
Q15047 		H31
P68431 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 2.60
Ta Structure Name Drugbank ID
0.4859 Balovaptan DB14823
0.4623 Declopramide DB06421
0.4395 Alprazolam DB00404
0.4364 Adinazolam DB00546
0.4351 Estazolam DB01215
0.4182 Triazolam DB00897
0.4127 Metoclopramide DB01233
0.4110 FG-2216 DB08687
0.4101 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DB07852
0.4078 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.4058 CP-526423 DB02089
0.4049 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide DB03571
0.4000 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.3984 PBT-1033 DB05565
0.3974 Maraviroc DB04835