iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2380

Identifiers

  • Canonical SMILES: 
    CC(=O)NCc1ccccc1-n1c(C)nnc1C
  • IUPAC name: 
    N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
  • InChi: 
    InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)
  • InChiKey: 
    FLTCDBPTYKZRMD-UHFFFAOYSA-N

External links


131633051
CHEMBL4576037
BWM

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SETDB1 / H3 2.46 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 244.13 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP -0.03
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 5 SETB1
Q15047 		H31
P68431 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 2.46
Ta Structure Name Drugbank ID
0.4615 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.4286 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.4273 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one DB08036
0.4224 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) DB04759
0.4181 Balovaptan DB14823
0.4141 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide DB08656
0.4138 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4123 Indoprofen DB08951
0.4114 Maraviroc DB04835
0.4062 Aminohippuric acid DB00345
0.4038 Amonafide DB05022
0.4034 Indobufen DB12545
0.3978 Procainamide DB01035
0.3920 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760
0.3873 Deferasirox DB01609