iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2082

Identifiers

  • Common name: EED226
  • Canonical SMILES: 
    CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
  • IUPAC name: 
    N-[(furan-2-yl)methyl]-8-(4-methanesulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
  • InChi: 
    InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
  • InChiKey: 
    DYIRSNMPIZZNBK-UHFFFAOYSA-N

External links


123132228
CHEMBL4065484
73K

External search

Bibliography (1)

Publication Name
Margueron Raphael, Justin Neil, Ohno Katsuhito, Sharpe Miriam L., Son Jinsook, Drury III William J., Voigt Philipp, Martin Stephen R., Taylor William R., De Marco Valeria, Pirrotta Vincenzo, Reinberg Danny, Gamblin Steven J.. . Role of the polycomb protein EED in the propagation of repressive histone marks Nature. EED226

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
6 0 0 0

Targets

PPI family Best activity Diseases MMoA
WD40 / H3 7.70 lymphoma Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 369.09 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 0.03
TPSA 102.39
RB 5
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 6 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/nature08398 EED226 EED
O75530 		H31
P68431 		Biochemical assay PRC2 enzymatic assay (H3K27me0) pIC50 (half maximal inhibitory concentration, -log10) 7.63
10.1038/nature08398 EED226 EED
O75530 		H31
P68431 		Biochemical assay PRC2 enzymatic assay (mononucleosome) pIC50 (half maximal inhibitory concentration, -log10) 7.27
10.1038/nature08398 EED226 EED
O75530 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry (EED) pKd (dissociation constant, -log10) 7.09
10.1038/nature08398 EED226 EED
O75530 		H31
P68431 		Biochemical assay Isothermal Titration Calorimetry (PRC2) pKd (dissociation constant, -log10) 6.94
10.1038/nature08398 EED226 EED
O75530 		H31
P68431 		Biochemical assay PRC2 enzymatic assay EZH2/SUZ12/EED/AEBP2/RbAP48 pIC50 (half maximal inhibitory concentration, -log10) 7.70
10.1038/nature08398 EED226 EED
O75530 		H31
P68431 		Biochemical assay PRC2 enzymatic assay EZH1/SUZ12/EED/AEBP2/RbAP48 pIC50 (half maximal inhibitory concentration, -log10) 7.30
Ta Structure Name Drugbank ID
0.4824 (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol DB08285
0.4556 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08354
0.4254 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine DB07698
0.4157 Kinetin DB11336
0.4124 Prazosin DB00457
0.4056 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08360
0.4044 Dorsomorphin DB08597
0.4019 Neflamapimod DB07138
0.3981 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol DB06983
0.3927 Pexacerfont DB12572
0.3892 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE DB08353
0.3861 TRIAZOLOPYRIMIDINE DB04669
0.3856 Cevipabulin DB12533
0.3854 Furosemide DB00695
0.3850 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol DB04463