iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2222

Identifiers

  • Canonical SMILES: 
    CCn1c2NC(C)=C(C(c3ccc(C)cc3)c2c(=O)[nH]c1=O)C(=O)OCc1ccccc1
  • IUPAC name: 
    benzyl 1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
  • InChi: 
    InChI=1S/C25H25N3O4/c1-4-28-22-21(23(29)27-25(28)31)20(18-12-10-15(2)11-13-18)19(16(3)26-22)24(30)32-14-17-8-6-5-7-9-17/h5-13,20,26H,4,14H2,1-3H3,(H,27,29,31)
  • InChiKey: 
    RVYKPIDWJIKYLX-UHFFFAOYSA-N

External links


137643860
CHEMBL4086644

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 3u

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 431.18 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.58
TPSA 87.74
RB 6
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 3u BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.60
Ta Structure Name Drugbank ID
0.3874 Niguldipine DB09239
0.3874 Dexniguldipine DB14068
0.3850 Mavacamten DB14921
0.3849 Cronidipine DB09233
0.3837 Alogliptin DB06203
0.3801 Lercanidipine DB00528
0.3735 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3709 LY249543 DB04322
0.3709 Lometrexol DB12769
0.3708 Trelagliptin DB15323
0.3692 IQP-0528 DB14888
0.3688 Aranidipine DB09229
0.3680 Manidipine DB09238
0.3658 Nitrendipine DB01054
0.3650 Niludipine DB09240