iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2226

Identifiers

  • Canonical SMILES: 
    CN=c1[nH]c2n(C)c(=O)[nH]c(=O)c2n1Cc1ccc(F)cc1
  • IUPAC name: 
    7-[(4-fluorophenyl)methyl]-3-methyl-8-(methylimino)-2,3,6,7,8,9-hexahydro-1H-purine-2,6-dione
  • InChi: 
    InChI=1S/C14H14FN5O2/c1-16-13-17-11-10(12(21)18-14(22)19(11)2)20(13)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,16,17)(H,18,21,22)
  • InChiKey: 
    URPANXUHEDIZOO-UHFFFAOYSA-N

External links


719444
CHEMBL4098168

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 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.17 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 303.11 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 0.72
TPSA 78.65
RB 2
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 6 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 4.17
Ta Structure Name Drugbank ID
0.6457 8-Aminotheophylline DB01778
0.5686 Cafedrine DB12926
0.5667 Fenethylline DB01482
0.5549 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE DB08530
0.5541 Reproterol DB12846
0.5512 Caffeine DB00201
0.5496 3-isobutyl-1-methyl-7H-xanthine DB07954
0.5448 Pentifylline DB13634
0.5441 Proxyphylline DB13449
0.5407 Lisofylline DB12406
0.5407 PCS-499 DB15122
0.5370 Theodrenaline DB12927
0.5354 Theophylline DB00277
0.5354 Theobromine DB01412
0.5352 CT-2584 DB13098