iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2213

Identifiers

  • Canonical SMILES: 
    CCn1c2NC3=C(C(c4ccc(C)cc4)c2c(=O)[nH]c1=O)C(=O)N(C)C3
  • IUPAC name: 
    13-ethyl-5-methyl-8-(4-methylphenyl)-2,5,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
  • InChi: 
    InChI=1S/C19H20N4O3/c1-4-23-16-15(17(24)21-19(23)26)13(11-7-5-10(2)6-8-11)14-12(20-16)9-22(3)18(14)25/h5-8,13,20H,4,9H2,1-3H3,(H,21,24,26)
  • InChiKey: 
    XBNYMTXJOBYHMR-UHFFFAOYSA-N

External links


137636712
CHEMBL4064204
XZG

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 3l

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Bromodomain / Histone 5.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 352.15 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 0.59
TPSA 81.75
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 3l BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.60
28535045 Compound 3l BRD4
O60885 		H4
P62805 		Biochemical assay Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy pKi (inhibition constant, -log10) 5.25
Ta Structure Name Drugbank ID
0.4264 Alogliptin DB06203
0.4120 Trelagliptin DB15323
0.3957 LY249543 DB04322
0.3957 Lometrexol DB12769
0.3925 BMS-394136 DB12067
0.3701 Urapidil DB12661
0.3694 IQP-0528 DB14888
0.3684 5-(6-D-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid DB04266
0.3671 Mavacamten DB14921
0.3646 Ipatasertib DB11743
0.3588 Risperidone DB00734
0.3556 AMG-510 DB15569
0.3525 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
0.3480 (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one DB03583
0.3473 Paliperidone DB01267