iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2216

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)N(CC=C)C3
  • IUPAC name: 
    13-ethyl-8-(4-methylphenyl)-5-(prop-2-en-1-yl)-2,5,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
  • InChi: 
    InChI=1S/C21H22N4O3/c1-4-10-24-11-14-16(20(24)27)15(13-8-6-12(3)7-9-13)17-18(22-14)25(5-2)21(28)23-19(17)26/h4,6-9,15,22H,1,5,10-11H2,2-3H3,(H,23,26,28)
  • InChiKey: 
    SGYUNIXZZZQROD-UHFFFAOYSA-N

External links


137644677
CHEMBL4089152

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 3o

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 4.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 378.17 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 1.32
TPSA 81.75
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
28535045 Compound 3o BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 4.85
Ta Structure Name Drugbank ID
0.4253 Alogliptin DB06203
0.4111 Trelagliptin DB15323
0.4006 BMS-394136 DB12067
0.3901 LY249543 DB04322
0.3901 Lometrexol DB12769
0.3643 Urapidil DB12661
0.3640 IQP-0528 DB14888
0.3636 AMG-510 DB15569
0.3630 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3610 Mavacamten DB14921
0.3594 Ipatasertib DB11743
0.3541 Risperidone DB00734
0.3523 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
0.3477 Dorzagliatin DB15123
0.3436 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583