Detailed information for compound 181507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 224.319 | Formula: C12H16O2S
  • H donors: 1 H acceptors: 2 LogP: 2.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1c(CC(C(=O)O)CS)cccc1C
  • InChi: 1S/C12H16O2S/c1-8-4-3-5-10(9(8)2)6-11(7-15)12(13)14/h3-5,11,15H,6-7H2,1-2H3,(H,13,14)
  • InChiKey: LFOJGJAKJSHZSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Carboxypeptidase A1 Starlite/ChEMBL No 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
Drosophila melanogaster CG4017 gene product from transcript CG4017-RA Carboxypeptidase A1   419 aa 417 aa 35.5 %
Candida albicans potential zinc carboxypeptidase similar to S. cerevisiae ECM14 Carboxypeptidase A1   419 aa 361 aa 28.0 %
Schistosoma japonicum ko:K01290 carboxypeptidase A [EC3.4.17.1], putative Carboxypeptidase A1   419 aa 423 aa 31.7 %
Onchocerca volvulus Carboxypeptidase A1   419 aa 422 aa 36.3 %
Candida albicans potential zinc carboxypeptidase similar to S. cerevisiae ECM14 Carboxypeptidase A1   419 aa 361 aa 28.0 %
Echinococcus granulosus subfamily M14A unassigned peptidase Carboxypeptidase A1   419 aa 403 aa 32.3 %
Onchocerca volvulus Vacuolar protein sorting-associated protein 51 homolog Carboxypeptidase A1   419 aa 427 aa 34.0 %
Onchocerca volvulus Carboxypeptidase A1   419 aa 448 aa 29.7 %
Echinococcus multilocularis subfamily M14A unassigned peptidase Carboxypeptidase A1   419 aa 422 aa 31.3 %
Onchocerca volvulus Replication factor C subunit 1 homolog Carboxypeptidase A1   419 aa 441 aa 33.8 %
Onchocerca volvulus Carboxypeptidase A1   419 aa 439 aa 30.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0035 0 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0068 1 1
Onchocerca volvulus 0.0068 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0 0.5
Brugia malayi hypothetical protein 0.0035 0 0.5
Brugia malayi Peptidase family M1 containing protein 0.0035 0 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0068 1 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0 0.5
Onchocerca volvulus 0.0068 1 1
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0068 1 1
Onchocerca volvulus 0.0068 1 1
Onchocerca volvulus 0.0068 1 1
Brugia malayi Peptidase family M1 containing protein 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.6509 1
Entamoeba histolytica aminopeptidase, putative 0.0035 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0035 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0035 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 350 nM Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate ChEMBL. No reference
Ki (binding) = 350 nM Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.