iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2384

Identifiers

  • Canonical SMILES: 
    CC(=O)NCc1cc(C)ccc1-n1c(C)nnc1C
  • IUPAC name: 
    N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-5-methylphenyl]methyl}acetamide
  • InChi: 
    InChI=1S/C14H18N4O/c1-9-5-6-14(13(7-9)8-15-12(4)19)18-10(2)16-17-11(18)3/h5-7H,8H2,1-4H3,(H,15,19)
  • InChiKey: 
    YOOWACTYJKDGHI-UHFFFAOYSA-N

External links


155568129
CHEMBL4589361

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. 9d

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SETDB1 / H3 2.11 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 258.15 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 0.48
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 9d SETB1
Q15047 		H31
P68431 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 2.11
Ta Structure Name Drugbank ID
0.4681 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.4583 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.4530 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) DB04759
0.4336 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one DB08036
0.4245 Amonafide DB05022
0.4206 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760
0.4157 Diethyltoluamide DB11282
0.4083 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4078 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide DB08656
0.4068 Indoprofen DB08951
0.4066 Balovaptan DB14823
0.4016 XR5944 DB06364
0.4000 Aminohippuric acid DB00345
0.3984 Indobufen DB12545
0.3973 Maraviroc DB04835