iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2088

Identifiers

  • Common name: ADH-61
  • Canonical SMILES: 
    COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(c(OCc4ccccc4)n3)N(=O)=O)c(OCc3ccccc3)n2)c(OCCCN)n1
  • IUPAC name: 
    methyl 6-(3-aminopropoxy)-5-[6-(benzyloxy)-5-[6-(benzyloxy)-5-nitropyridine-2-amido]pyridine-2-amido]pyridine-2-carboxylate
  • InChi: 
    InChI=1S/C36H33N7O9/c1-49-36(46)29-16-15-27(33(42-29)50-20-8-19-37)38-31(44)25-13-14-28(34(40-25)51-21-23-9-4-2-5-10-23)39-32(45)26-17-18-30(43(47)48)35(41-26)52-22-24-11-6-3-7-12-24/h2-7,9-18H,8,19-22,37H2,1H3,(H,38,44)(H,39,45)
  • InChiKey: 
    CZDOMMMFTOYYPZ-UHFFFAOYSA-N

External links


168317474

External search

Bibliography (1)

Publication Name
Lee Chul-Hwan, Yu Jia-Ray, Kumar Sunil, Jin Ying, LeRoy Gary, Bhanu Natarajan, Kaneko Syuzo, Garcia Benjamin A., Hamilton Andrew D., Reinberg Danny. . Allosteric Activation Dictates PRC2 Activity Independent of Its Recruitment to Chromatin Molecular Cell. ADH-61

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
WD40 / H3 6.12 lymphoma Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 707.23 g/mol
HBA 16
HBD 4
HBA + HBD 20
AlogP 5.43
TPSA 224.32
RB 17
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
10.1016/j.molcel.2018.03.020 ADH-61 EED
O75530 		H31
P68431 		Biochemical assay HMT assay WT pIC50 (half maximal inhibitory concentration, -log10) 6.12
10.1016/j.molcel.2018.03.020 ADH-61 EED
O75530 		H31
P68431 		Biochemical assay HMT EZH2(Y646N) pIC50 (half maximal inhibitory concentration, -log10) 6.05
Ta Structure Name Drugbank ID
0.4829 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE DB07276
0.4450 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE DB07994
0.4262 Brilacidin DB12997
0.4132 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium DB02269
0.4099 Filorexant DB12158
0.3972 Atevirdine DB12264
0.3964 Sonidegib DB09143
0.3920 Otilonium DB13500
0.3898 Neratinib DB11828
0.3897 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.3891 Tallimustine DB15466
0.3878 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid DB03067
0.3846 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid DB04044
0.3840 MGB-BP-3 DB12892
0.3812 N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine DB02583