iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2212

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)CC3
  • IUPAC name: 
    13-ethyl-8-(4-methylphenyl)-2,11,13-triazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
  • InChi: 
    InChI=1S/C19H19N3O3/c1-3-22-17-16(18(24)21-19(22)25)14(11-6-4-10(2)5-7-11)15-12(20-17)8-9-13(15)23/h4-7,14,20H,3,8-9H2,1-2H3,(H,21,24,25)
  • InChiKey: 
    GFYQCHZFSLHBOA-UHFFFAOYSA-N

External links


137654718
CHEMBL4093510

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 3k

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 337.14 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 1.68
TPSA 78.51
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 3k BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.00
28535045 Compound 3k BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 4.64
Ta Structure Name Drugbank ID
0.4444 LY249543 DB04322
0.4444 Lometrexol DB12769
0.4350 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.4111 Alogliptin DB06203
0.3970 Trelagliptin DB15323
0.3941 Pelitrexol DB12757
0.3911 Mavacamten DB14921
0.3891 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid DB03240
0.3783 6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one DB01640
0.3745 IQP-0528 DB14888
0.3678 LY-2334737 DB12906
0.3630 Risperidone DB00734
0.3536 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine DB03267
0.3514 Vibegron DB14895
0.3510 Paliperidone DB01267