iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2228

Identifiers

  • Canonical SMILES: 
    Cn1c2[nH]c(=NCCO)n(Cc3cccc4ccccc34)c2c(=O)[nH]c1=O
  • IUPAC name: 
    8-[(2-hydroxyethyl)imino]-3-methyl-7-[(naphthalen-1-yl)methyl]-2,3,6,7,8,9-hexahydro-1H-purine-2,6-dione
  • InChi: 
    InChI=1S/C19H19N5O3/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-10-25)11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,25H,9-11H2,1H3,(H,20,21)(H,22,26,27)
  • InChiKey: 
    PTHWZJAUVFQPGI-UHFFFAOYSA-N

External links


3152866

External search

Bibliography (1)

Publication Name
Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK. . BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. Journal of medicinal chemistry. Compound 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.06 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 365.15 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 0.84
TPSA 98.88
RB 4
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
28535045 Compound 8 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 4.06
Ta Structure Name Drugbank ID
0.6308 8-Aminotheophylline DB01778
0.5677 Cafedrine DB12926
0.5658 Fenethylline DB01482
0.5542 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE DB08530
0.5441 Pentifylline DB13634
0.5402 Lisofylline DB12406
0.5402 PCS-499 DB15122
0.5385 Caffeine DB00201
0.5373 3-isobutyl-1-methyl-7H-xanthine DB07954
0.5342 Reproterol DB12846
0.5324 Proxyphylline DB13449
0.5282 Dyphylline DB00651
0.5273 Theodrenaline DB12927
0.5248 Propentofylline DB06479
0.5248 Pentoxifylline DB00806