iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2373

Identifiers

  • Canonical SMILES: 
    CCN(CC)CCCNC(=O)Cn1nc(C)n2c3ccccc3cc2c1=O
  • IUPAC name: 
    N-[3-(diethylamino)propyl]-2-{4-methyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}acetamide
  • InChi: 
    InChI=1S/C20H27N5O2/c1-4-23(5-2)12-8-11-21-19(26)14-24-20(27)18-13-16-9-6-7-10-17(16)25(18)15(3)22-24/h6-7,9-10,13H,4-5,8,11-12,14H2,1-3H3,(H,21,26)
  • InChiKey: 
    NEJWKRXFJLZCRA-UHFFFAOYSA-N

External links


168317721

External search

Bibliography (1)

Publication Name
Senisterra Guillermo, Zhu Hugh Y., Luo Xiao, Zhang Hailong, Xun Guoliang, Lu Chunliang, Xiao Wen, Hajian Taraneh, Loppnau Peter, Chau Irene, Li Fengling, Allali-Hassani Abdellah, Atadja Peter, Oyang Counde, Li En, Brown Peter J., Arrowsmith Cheryl H., Zhao Kehao, Yu Zhengtian, Vedadi Masoud. . Discovery of Small-Molecule Antagonists of the H3K9me3 Binding to UHRF1 Tandem Tudor Domain SLAS DISCOVERY: Advancing the Science of Drug Discovery. NV04

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UHRF1 / H3 4.82 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 369.22 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 0.68
TPSA 71.14
RB 8
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
10.1177/2472555218766278 NV04 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 4.82
Ta Structure Name Drugbank ID
0.4640 CCX-354 DB12963
0.4516 Trazodone DB00656
0.4398 Avadomide DB14857
0.4145 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide DB08349
0.4096 Rabeximod DB05772
0.4095 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE DB07135
0.4093 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.4084 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4022 Talastine DB13349
0.3983 Ibrutinib DB09053
0.3950 Emapunil DB12666
0.3941 Futibatinib DB15149
0.3894 Tirabrutinib DB15227
0.3878 Danicopan DB15401
0.3873 SP-8203 DB11670