iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2375

Identifiers

  • Common name: NV06
  • Canonical SMILES: 
    CCN(CC)CCCNC(=O)Cn1nc(C)n2c(cc3c(F)cccc23)c1=O
  • IUPAC name: 
    N-[3-(diethylamino)propyl]-2-{9-fluoro-4-methyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}acetamide
  • InChi: 
    InChI=1S/C20H26FN5O2/c1-4-24(5-2)11-7-10-22-19(27)13-25-20(28)18-12-15-16(21)8-6-9-17(15)26(18)14(3)23-25/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H,22,27)
  • InChiKey: 
    VMWVNBGFGFTYOQ-UHFFFAOYSA-N

External links


168317719

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. NV06

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UHRF1 / H3 4.26 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 387.21 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 0.83
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 NV06 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.26
Ta Structure Name Drugbank ID
0.4444 CCX-354 DB12963
0.4293 Trazodone DB00656
0.4215 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
0.4124 AZD-1386 DB15333
0.4118 Avadomide DB14857
0.3952 Alatrofloxacin DB09335
0.3919 (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
0.3865 Danofloxacin DB11393
0.3853 Moxifloxacin DB00218
0.3850 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.3846 Futibatinib DB15149
0.3835 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE DB07218
0.3831 Rabeximod DB05772
0.3827 Ibrutinib DB09053
0.3822 Pradofloxacin DB11453