iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2221

Identifiers

  • Canonical SMILES: 
    CCn1c2NC(C)=C(C(c3ccc(C)cc3)c2c(=O)[nH]c1=O)C(=O)OC
  • IUPAC name: 
    methyl 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/C19H21N3O4/c1-5-22-16-15(17(23)21-19(22)25)14(12-8-6-10(2)7-9-12)13(11(3)20-16)18(24)26-4/h6-9,14,20H,5H2,1-4H3,(H,21,23,25)
  • InChiKey: 
    HUNYLEOCQMWUJR-UHFFFAOYSA-N

External links


137650388
CHEMBL4074955
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 3t

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.13 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 355.15 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.86
TPSA 87.74
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3t BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.13
28535045 Compound 3t BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.89
Ta Structure Name Drugbank ID
0.4046 Mavacamten DB14921
0.3952 Alogliptin DB06203
0.3902 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3864 LY249543 DB04322
0.3864 Lometrexol DB12769
0.3855 IQP-0528 DB14888
0.3813 Trelagliptin DB15323
0.3785 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240
0.3774 Niguldipine DB09239
0.3774 Dexniguldipine DB14068
0.3706 Cronidipine DB09233
0.3698 Lercanidipine DB00528
0.3673 5-Benzylacyclouridine DB07437
0.3636 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine DB03267
0.3636 Carboxyethyllumazine DB03883