iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2223

Identifiers

  • Canonical SMILES: 
    CCn1c2NC(C)=C(C(c3ccc(C)cc3)c2c(=O)[nH]c1=O)C(=O)OCC=C
  • IUPAC name: 
    prop-2-en-1-yl 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/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)
  • InChiKey: 
    WWSMMSQOAGMCFL-UHFFFAOYSA-N

External links


137657907
CHEMBL4104541
OFR

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 3v

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.25 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 381.17 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.59
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3v BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.25
28535045 Compound 3v BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.11
Ta Structure Name Drugbank ID
0.3970 Niguldipine DB09239
0.3970 Dexniguldipine DB14068
0.3901 Mavacamten DB14921
0.3889 Cronidipine DB09233
0.3852 LY249543 DB04322
0.3852 Lometrexol DB12769
0.3843 Lercanidipine DB00528
0.3834 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3828 Alogliptin DB06203
0.3784 Aranidipine DB09229
0.3745 Cilnidipine DB09232
0.3735 IQP-0528 DB14888
0.3722 Manidipine DB09238
0.3718 Barnidipine DB09227
0.3718 Benidipine DB09231