iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2381

Identifiers

  • Canonical SMILES: 
    CC(=O)NCc1cc(Br)ccc1-n1c(C)nnc1C
  • IUPAC name: 
    N-{[5-bromo-2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
  • InChi: 
    InChI=1S/C13H15BrN4O/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: 
    GMAJOKNXUXTWNC-UHFFFAOYSA-N

External links


155550980
CHEMBL4542222

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. 9a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
SETDB1 / H3 2.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 322.04 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 0.74
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 9a SETB1
Q15047 		H31
P68431 		Biochemical assay Surface Plasmon Resonance pKd (dissociation constant, -log10) 2.57
Ta Structure Name Drugbank ID
0.4602 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline DB08579
0.4386 Ambroxol DB06742
0.4182 Bromhexine DB09019
0.4142 Pyrazolam DB14718
0.4118 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.4031 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide DB03534
0.4016 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE DB08701
0.4000 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE DB07459
0.4000 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one DB08036
0.3986 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid DB08581
0.3968 Bromopride DB09018
0.3967 Bromochlorosalicylanilide DB13696
0.3936 Balovaptan DB14823
0.3871 Indoprofen DB08951
0.3858 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) DB04759