iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2201

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)OC3
  • IUPAC name: 
    13-ethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
  • InChi: 
    InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)
  • InChiKey: 
    MUOCQMZJLRQTRD-UHFFFAOYSA-N

External links


16265714
CHEMBL4104179
6RX

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 3

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
5 0 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.43 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 339.12 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.33
TPSA 87.74
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 5 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.43
28535045 Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.16
28535045 Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4(1) (Acetylated histone competitive) pIC50 (half maximal inhibitory concentration, -log10) 6.05
28535045 Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay alphascreen BRD4(1) (JQ1 competitive) pIC50 (half maximal inhibitory concentration, -log10) 6.00
28535045 Compound 3 BRD4
O60885 		H4
P62805 		Biochemical assay Alphascreen BRDT(1) (JQ1 competitive) pIC50 (half maximal inhibitory concentration, -log10) 5.64
Ta Structure Name Drugbank ID
0.3899 Lercanidipine DB00528
0.3893 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3782 Manidipine DB09238
0.3776 Benidipine DB09231
0.3759 LY249543 DB04322
0.3759 Lometrexol DB12769
0.3728 Barnidipine DB09227
0.3723 Niguldipine DB09239
0.3723 Dexniguldipine DB14068
0.3671 Mavacamten DB14921
0.3668 Azelnidipine DB09230
0.3663 Cronidipine DB09233
0.3646 Nicardipine DB00622
0.3630 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240
0.3630 Alogliptin DB06203