iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2383

Identifiers

  • Canonical SMILES: 
    CC(=O)NCc1cc(ccc1-n1c(C)nnc1C)C#N
  • IUPAC name: 
    N-{[5-cyano-2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
  • InChi: 
    InChI=1S/C14H15N5O/c1-9-17-18-10(2)19(9)14-5-4-12(7-15)6-13(14)8-16-11(3)20/h4-6H,8H2,1-3H3,(H,16,20)
  • InChiKey: 
    BWHKMEKOONHNHJ-UHFFFAOYSA-N

External links


155521990
CHEMBL4451286

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. 9c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SETDB1 / H3 2.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 269.13 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP -0.18
TPSA 83.60
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 9c SETB1
Q15047 		H31
P68431 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 2.00
Ta Structure Name Drugbank ID
0.4488 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.4417 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.4272 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.4206 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) DB04759
0.4132 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one DB08036
0.4016 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.3947 Balovaptan DB14823
0.3926 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) DB04760
0.3913 Amonafide DB05022
0.3846 XR5944 DB06364
0.3846 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE DB07389
0.3821 Tropicamide DB00809
0.3806 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07444
0.3780 Indoprofen DB08951
0.3776 Diethyltoluamide DB11282