iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2374

Identifiers

  • Common name: NV05
  • Canonical SMILES: 
    CCN(CC)CCCNC(=O)Cn1nc(C)n2c3ccccc3c(Br)c2c1=O
  • IUPAC name: 
    2-{10-bromo-4-methyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}-N-[3-(diethylamino)propyl]acetamide
  • InChi: 
    InChI=1S/C20H26BrN5O2/c1-4-24(5-2)12-8-11-22-17(27)13-25-20(28)19-18(21)15-9-6-7-10-16(15)26(19)14(3)23-25/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,22,27)
  • InChiKey: 
    ZXVVXFDFZKBBSI-UHFFFAOYSA-N

External links


168317720

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. NV05

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UHRF1 / H3 5.17 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 447.13 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.45
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 NV05 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.17
Ta Structure Name Drugbank ID
0.4746 CCX-354 DB12963
0.4293 Trazodone DB00656
0.4122 Ibrutinib DB09053
0.4105 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.4104 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
0.4007 Danicopan DB15401
0.3991 Avadomide DB14857
0.3981 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.3968 Futibatinib DB15149
0.3913 Rabeximod DB05772
0.3863 GSK-1004723 DB12806
0.3776 MK-6186 DB12999
0.3756 Halofuginone DB04866
0.3750 (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
0.3744 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine DB08054