Detailed information for compound 723243

Basic information

Technical information
  • TDR Targets ID: 723243
  • Name: O4-ethyl O2-propan-2-yl 3-methyl-5-(3-phenylp ropanoylamino)thiophene-2,4-dicarboxylate
  • MW: 403.492 | Formula: C21H25NO5S
  • H donors: 1 H acceptors: 3 LogP: 5.12 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(c1C)C(=O)OC(C)C
  • InChi: 1S/C21H25NO5S/c1-5-26-20(24)17-14(4)18(21(25)27-13(2)3)28-19(17)22-16(23)12-11-15-9-7-6-8-10-15/h6-10,13H,5,11-12H2,1-4H3,(H,22,23)
  • InChiKey: GEJOVDJQUOSOSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O4-ethyl O2-isopropyl 3-methyl-5-(3-phenylpropanoylamino)thiophene-2,4-dicarboxylate
  • 3-methyl-5-[(1-oxo-3-phenylpropyl)amino]thiophene-2,4-dicarboxylic acid O4-ethyl O2-isopropyl ester
  • 3-methyl-5-(3-phenylpropanoylamino)thiophene-2,4-dicarboxylic acid O4-ethyl O2-isopropyl ester
  • ZINC00959537

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
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.1907 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.297 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.1907 0.6421
Onchocerca volvulus 0.0023 0.297 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.297 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.297 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.1907 0.6421
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.297 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.297 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.297 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.297 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.1907 1
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.297 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.297 0.297
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Loa Loa (eye worm) hypothetical protein 0.0023 0.297 0.297
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.297 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.297 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.297 0.297
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.1907 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.297 0.297
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.297 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.297 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.297 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.297 0.297
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Loa Loa (eye worm) hypothetical protein 0.0023 0.297 0.297
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.297 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.297 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.297 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.297 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Brugia malayi TAR-binding protein 0.0062 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.297 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5

Activities

No activities found for this compound.

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

No literature references available for this target.

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