iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2371

Identifiers

  • Common name: NV02
  • Canonical SMILES: 
    CCN(CC)CCCNC(=O)Cn1nc(C)n2c3ccsc3c(Br)c2c1=O
  • IUPAC name: 
    2-{7-bromo-12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl}-N-[3-(diethylamino)propyl]acetamide
  • InChi: 
    InChI=1S/C18H24BrN5O2S/c1-4-22(5-2)9-6-8-20-14(25)11-23-18(26)16-15(19)17-13(7-10-27-17)24(16)12(3)21-23/h7,10H,4-6,8-9,11H2,1-3H3,(H,20,25)
  • InChiKey: 
    XZJKMCMRBQLRNX-UHFFFAOYSA-N

External links


168317717

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. NV02

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
UHRF1 / H3 5.51 breast cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 453.08 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.34
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 NV02 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 4.48
10.1177/2472555218766278 NV02 UHRF1
Q96T88 		H32
Q71DI3 		Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.51
Ta Structure Name Drugbank ID
0.4346 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one DB07628
0.4222 CCX-354 DB12963
0.3791 Ibrutinib DB09053
0.3708 Trazodone DB00656
0.3688 Avadomide DB14857
0.3590 Danicopan DB15401
0.3589 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
0.3574 PRX-03140 DB05596
0.3566 Futibatinib DB15149
0.3556 AT-001 DB15121
0.3498 (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
0.3496 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide DB06909
0.3429 Halofuginone DB04866
0.3402 Brexpiprazole DB09128
0.3388 Rabeximod DB05772