Detailed information for compound 224636

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.448 | Formula: C15H20O3S2
  • H donors: 0 H acceptors: 2 LogP: 4.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1sc(c2c1CCCC2=O)SC(CC)C
  • InChi: 1S/C15H20O3S2/c1-4-9(3)19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-5-2/h9H,4-8H2,1-3H3
  • InChiKey: SAOGXFPJVSIZAI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.2965 0.8217 0.8211
Trichomonas vaginalis conserved hypothetical protein 0.1527 0.4177 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0233 0.0196
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.0048 0.0183
Toxoplasma gondii hypothetical protein 0.1772 0.4866 0.5
Entamoeba histolytica ankyrin, putative 0.0071 0.0085 0.0213
Schistosoma mansoni carbonic anhydrase-related 0.1772 0.4866 0.4841
Schistosoma mansoni hypothetical protein 0.1772 0.4866 0.4841
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0913 0.2451 0.928
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.0048 0.0048
Onchocerca volvulus Huntingtin homolog 0.0123 0.0233 0.3242
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0048 0.0115
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1772 0.4866 0.4841
Brugia malayi hypothetical protein 0.0123 0.0233 0.0185
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3599 1 1
Leishmania major carbonic anhydrase family protein, putative 0.1459 0.3987 0.3987
Mycobacterium ulcerans carbonic anhydrase 0.1459 0.3987 0.9545
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0071 0.0085 0.0322
Brugia malayi Pre-SET motif family protein 0.021 0.0475 0.0429
Loa Loa (eye worm) hypothetical protein 0.1772 0.4866 0.4847
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1772 0.4866 0.4841
Loa Loa (eye worm) hypothetical protein 0.1772 0.4866 0.4847
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0981 0.2641 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0084 0.0121 0.0073
Echinococcus multilocularis carbonic anhydrase 0.1772 0.4866 0.4841
Echinococcus granulosus dynactin 5 p25 0.0071 0.0085 0.0037
Schistosoma mansoni microtubule-associated protein tau 0.0696 0.184 0.1801
Echinococcus multilocularis carbonic anhydrase II 0.3599 1 1
Echinococcus granulosus microtubule associated protein 2 0.0696 0.184 0.1801
Schistosoma mansoni carbonic anhydrase-related 0.1772 0.4866 0.4841
Echinococcus multilocularis L aminoadipate semialdehyde 0.0084 0.0121 0.0073
Schistosoma mansoni carbonic anhydrase-related 0.1772 0.4866 0.4841
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0084 0.0121 0.0073
Echinococcus granulosus L aminoadipate semialdehyde 0.0084 0.0121 0.0073
Loa Loa (eye worm) hypothetical protein 0.0123 0.0233 0.0196
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1459 0.3987 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3599 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1772 0.4866 0.4841
Onchocerca volvulus 0.0206 0.0464 0.8072
Entamoeba histolytica acetyltransferase, putative 0.0071 0.0085 0.0213
Trichomonas vaginalis set domain proteins, putative 0.0239 0.0557 0.1169
Echinococcus granulosus carbonic anhydrase 0.1772 0.4866 0.4841
Mycobacterium leprae Probable transmembrane transport protein 0.0238 0.0554 0.1219
Echinococcus multilocularis carbonic anhydrase 0.1772 0.4866 0.4841
Leishmania major carbonic anhydrase-like protein 0.3599 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.0475 0.044
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1772 0.4866 0.4841
Trypanosoma brucei carbonic anhydrase-like protein 0.3599 1 1
Echinococcus granulosus carbonic anhydrase 0.1772 0.4866 0.4841
Mycobacterium ulcerans transferase 0.0068 0.0077 0.0185
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1772 0.4866 0.4847
Entamoeba histolytica carbonic anhydrase, putative 0.1459 0.3987 1
Onchocerca volvulus 0.0239 0.0557 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0071 0.0085 1
Onchocerca volvulus Huntingtin homolog 0.0123 0.0233 0.3242
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1772 0.4866 0.4841
Loa Loa (eye worm) carbonic anhydrase 3 0.3599 1 1
Echinococcus multilocularis carbonic anhydrase 0.1772 0.4866 0.4841
Mycobacterium ulcerans carbonic anhydrase 0.1527 0.4177 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.0048 0.0115
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0784 0.209 0.7912
Trichomonas vaginalis conserved hypothetical protein 0.1527 0.4177 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3599 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0696 0.184 0.1801
Schistosoma mansoni carbonic anhydrase 0.1459 0.3987 0.3958
Loa Loa (eye worm) hypothetical protein 0.0084 0.0121 0.0084
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0238 0.0554 0.2097
Schistosoma mansoni carbonic anhydrase 0.1772 0.4866 0.4841
Echinococcus granulosus carbonic anhydrase II 0.3599 1 1
Echinococcus granulosus carbonic anhydrase 0.1772 0.4866 0.4841
Plasmodium falciparum carbonic anhydrase 0.1772 0.4866 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.3599 1 1
Onchocerca volvulus Putative sulfate transporter 0.0206 0.0464 0.8072
Brugia malayi Putative carbonic anhydrase 5 precursor 0.3599 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3599 1 1
Onchocerca volvulus 0.0084 0.0121 0.0916
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0071 0.0085 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.64 uM Tested for the displacement [3H]-PIA from Adenosine A1 receptor in rat brain membrane ChEMBL. 8558508
Ki (binding) = 106 uM Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane. ChEMBL. 8558508
Selectivity (binding) = 29.1 Selectivity for adenosine A2a and A1 receptors ChEMBL. 8558508

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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