iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2376

Identifiers

  • Common name: NV07
  • Canonical SMILES: 
    CCN(CC)CCCNC(=O)Cn1nc(C)n2c3cccc(F)c3c(Br)c2c1=O
  • IUPAC name: 
    2-{10-bromo-9-fluoro-4-methyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}-N-[3-(diethylamino)propyl]acetamide
  • InChi: 
    InChI=1S/C20H25BrFN5O2/c1-4-25(5-2)11-7-10-23-16(28)12-26-20(29)19-18(21)17-14(22)8-6-9-15(17)27(19)13(3)24-26/h6,8-9H,4-5,7,10-12H2,1-3H3,(H,23,28)
  • InChiKey: 
    CPXHLXIACCDEDI-UHFFFAOYSA-N

External links


168317718

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. NV07

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
UHRF1 / H3 5.27 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 465.12 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.60
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1177/2472555218766278 NV07 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.45
10.1177/2472555218766278 NV07 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.27
Ta Structure Name Drugbank ID
0.4538 CCX-354 DB12963
0.4154 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
0.4083 Trazodone DB00656
0.3954 Ibrutinib DB09053
0.3870 Brivanib DB11958
0.3868 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.3864 Futibatinib DB15149
0.3862 Danicopan DB15401
0.3824 Brivanib alaninate DB11865
0.3824 Vericiguat DB15456
0.3806 Alatrofloxacin DB09335
0.3783 Riociguat DB08931
0.3760 Moxifloxacin DB00218
0.3744 Avadomide DB14857
0.3733 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218