iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2227

Identifiers

  • Canonical SMILES: 
    O=c1[nH]c(=O)c2c(ccnc2n1CC1CCCO1)-c1ccco1
  • IUPAC name: 
    5-(furan-2-yl)-1-[(oxolan-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
  • InChi: 
    InChI=1S/C16H15N3O4/c20-15-13-11(12-4-2-8-23-12)5-6-17-14(13)19(16(21)18-15)9-10-3-1-7-22-10/h2,4-6,8,10H,1,3,7,9H2,(H,18,20,21)
  • InChiKey: 
    OIEHAXQSKYVIJF-UHFFFAOYSA-N

External links


16414715
CHEMBL4080143

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 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 3.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 313.11 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 1.11
TPSA 84.67
RB 3
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 7 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pIC50 (half maximal inhibitory concentration, -log10) 3.89
Ta Structure Name Drugbank ID
0.4802 Etofylline nicotinate DB13842
0.4793 Verdiperstat DB12440
0.4783 LY-3023414 DB12167
0.4503 Uridine DB02745
0.4444 Inosine DB04335
0.4417 Proquazone DB13649
0.4402 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID DB07827
0.4392 3'-deoxyguanosine DB03609
0.4364 Doxofylline DB09273
0.4355 Uridine triacetate DB09144
0.4335 Didanosine DB00900
0.4323 Guanosine DB02857
0.4314 5-monophosphate-9-beta-D-ribofuranosyl xanthine DB02309
0.4309 Doxifluridine DB12947
0.4308 7-Methylguanosine DB03493