Detailed information for compound 1064408

Basic information

Technical information
  • TDR Targets ID: 1064408
  • Name: 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiaz ol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
  • MW: 374.841 | Formula: C18H15ClN2O3S
  • H donors: 0 H acceptors: 3 LogP: 4.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)CSc1nnc(o1)COc1ccc(cc1)Cl
  • InChi: 1S/C18H15ClN2O3S/c1-12-2-4-13(5-3-12)16(22)11-25-18-21-20-17(24-18)10-23-15-8-6-14(19)7-9-15/h2-9H,10-11H2,1H3
  • InChiKey: VNLMFXZWGFBMJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]-1-(4-methylphenyl)ethanone
  • ZINC00875835
  • 2-[5-(4-Chloro-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-p-tolyl-ethanone
  • ASN 03323236

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Helicoverpa zea Carboxypeptidase B Starlite/ChEMBL References
Homo sapiens carboxypeptidase B1 (tissue) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K01290 carboxypeptidase A [EC3.4.17.1], putative Carboxypeptidase B   429 aa 361 aa 36.3 %
Onchocerca volvulus Carboxypeptidase B   429 aa 431 aa 32.5 %
Onchocerca volvulus Vacuolar protein sorting-associated protein 51 homolog Carboxypeptidase B   429 aa 354 aa 32.5 %
Onchocerca volvulus Replication factor C subunit 1 homolog Carboxypeptidase B   429 aa 444 aa 31.8 %
Echinococcus multilocularis subfamily M14A unassigned peptidase carboxypeptidase B1 (tissue) 417 aa 421 aa 30.6 %
Cryptosporidium parvum carboxypeptidase probably secreted, signal peptide Carboxypeptidase B   429 aa 376 aa 24.7 %
Cryptosporidium hominis hypothetical protein Carboxypeptidase B   429 aa 373 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0136 0.5 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0136 0.5 0.5
Onchocerca volvulus 0.0136 0.5 0.5
Onchocerca volvulus 0.0136 0.5 0.5
Onchocerca volvulus 0.0136 0.5 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0136 0.5 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0136 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 11.7 uM Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system ChEMBL. 19386397
Ki (binding) = 12 uM Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system ChEMBL. 19386397
Ki (binding) = 36.7 uM Inhibition of bovine carboxypeptidase A1 ChEMBL. 19386397

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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