iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 54

Identifiers

  • Canonical SMILES: 
    COc1ccc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12
  • IUPAC name: 
    1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
  • InChi: 
    InChI=1S/C22H20ClN3O4/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: 
    FCDQSRYKNBOBTQ-UHFFFAOYSA-N

External links


506247
CHEMBL492586
442078

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. 1an

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 11.15 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 425.11 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 2.60
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 1an ENV
P04578
Cellular assay cell-based screening assay pEC50 (half maximal effective concentration, -log10) 11.15
Ta Structure Name Drugbank ID
0.6936 BMS-488043 DB05532
0.6848 Timcodar DB12761
0.6402 Talmapimod DB05412
0.5912 Melatonin DB01065
0.5674 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.5674 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.5588 N-acetylserotonin DB04275
0.5562 Varespladib DB11909
0.5556 LY-517717 DB05713
0.5549 Oxametacin DB13308
0.5474 Varespladib methyl DB05737
0.5459 Temsavir DB14675
0.5441 Dipropyl-4-hydroxytryptamine DB13990
0.5425 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide DB08190
0.5402 5-Methoxy-N,N-diisopropyltryptamine DB01441