iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2208

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(Cl)cc4)c2c(=O)[nH]c1=O)C(=O)OC3
  • IUPAC name: 
    8-(4-chlorophenyl)-13-ethyl-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/C17H14ClN3O4/c1-2-21-14-13(15(22)20-17(21)24)11(8-3-5-9(18)6-4-8)12-10(19-14)7-25-16(12)23/h3-6,11,19H,2,7H2,1H3,(H,20,22,24)
  • InChiKey: 
    SLWPFZUDYLJXOB-UHFFFAOYSA-N

External links


16822024
CHEMBL4077905

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 3g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 359.07 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.42
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3g BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.52
28535045 Compound 3g BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.96
Ta Structure Name Drugbank ID
0.3852 Lercanidipine DB00528
0.3849 Cronidipine DB09233
0.3811 LY249543 DB04322
0.3811 Lometrexol DB12769
0.3792 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3737 Manidipine DB09238
0.3733 Benidipine DB09231
0.3686 Barnidipine DB09227
0.3681 Niguldipine DB09239
0.3681 Dexniguldipine DB14068
0.3627 Azelnidipine DB09230
0.3604 Nicardipine DB00622
0.3593 BMS-394136 DB12067
0.3566 Mavacamten DB14921
0.3538 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240