iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2218

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)N(CCc1ccccc1)C3
  • IUPAC name: 
    13-ethyl-8-(4-methylphenyl)-5-(2-phenylethyl)-2,5,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
  • InChi: 
    InChI=1S/C26H26N4O3/c1-3-30-23-22(24(31)28-26(30)33)20(18-11-9-16(2)10-12-18)21-19(27-23)15-29(25(21)32)14-13-17-7-5-4-6-8-17/h4-12,20,27H,3,13-15H2,1-2H3,(H,28,31,33)
  • InChiKey: 
    DQFBZYXAVHHSEQ-UHFFFAOYSA-N

External links


137653484
CHEMBL4092949

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 3q

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 1 0 0

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 6.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 442.20 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 2.60
TPSA 81.75
RB 5
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3q BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.85
28535045 Compound 3q BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 6.66
28535045 Compound 3q BRD4
O60885 		H4
P62805 		Cellular assay Reduction in cell viability after 72 hrs by MTT assay MM1S cells pIC50 (half maximal inhibitory concentration, -log10) 5.92
Ta Structure Name Drugbank ID
0.4302 Alogliptin DB06203
0.4161 Trelagliptin DB15323
0.4136 BMS-394136 DB12067
0.3854 LY249543 DB04322
0.3854 Lometrexol DB12769
0.3746 Ipatasertib DB11743
0.3683 AMG-510 DB15569
0.3646 IQP-0528 DB14888
0.3636 Risperidone DB00734
0.3627 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE DB08743
0.3620 Albuvirtide DB15166
0.3547 Urapidil DB12661
0.3538 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3528 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3522 Paliperidone DB01267