iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1370

Identifiers

  • Canonical SMILES: 
    COc1ccc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H20BrN3O4/c1-30-17-8-7-16(23)19-18(17)15(13-24-19)20(27)22(29)26-11-9-25(10-12-26)21(28)14-5-3-2-4-6-14/h2-8,13,24H,9-12H2,1H3
  • InChiKey: 
    NLJKWZBNIWOQAT-UHFFFAOYSA-N

External links


506249
CHEMBL522022
442080

External search

Bibliography (1)

Publication Name
Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF. . Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorganic & medicinal chemistry letters. 1ao

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 9.89 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 469.06 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.77
TPSA 82.71
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19251416 1ao ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 9.89
Ta Structure Name Drugbank ID
0.6977 BMS-488043 DB05532
0.6294 Timcodar DB12761
0.6074 Melatonin DB01065
0.6048 Talmapimod DB05412
0.5746 N-acetylserotonin DB04275
0.5591 Varespladib DB11909
0.5577 Oxypertine DB13403
0.5556 5-Methoxy-N,N-diisopropyltryptamine DB01441
0.5503 Varespladib methyl DB05737
0.5490 LY-517717 DB05713
0.5482 Dipropyl-4-hydroxytryptamine DB13990
0.5460 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5407 5-methoxy-N,N-dimethyltryptamine DB14010
0.5407 Piromelatine DB12288
0.5359 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981