Detailed information for compound 718485

Basic information

Technical information
  • TDR Targets ID: 718485
  • Name: dimethyl 2-[3-(4-methylphenyl)sulfanylpropano ylamino]benzene-1,4-dicarboxylate
  • MW: 387.449 | Formula: C20H21NO5S
  • H donors: 1 H acceptors: 3 LogP: 3.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1NC(=O)CCSc1ccc(cc1)C)C(=O)OC
  • InChi: 1S/C20H21NO5S/c1-13-4-7-15(8-5-13)27-11-10-18(22)21-17-12-14(19(23)25-2)6-9-16(17)20(24)26-3/h4-9,12H,10-11H2,1-3H3,(H,21,22)
  • InChiKey: INODYBIIXNIMNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[3-[(4-methylphenyl)thio]-1-oxopropyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester
  • 2-[3-[(4-methylphenyl)thio]propanoylamino]benzene-1,4-dicarboxylic acid dimethyl ester
  • ZINC01119763

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 0.0018 0.0686 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.1069 0.297
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.1907
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0164 1 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3599 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2831 0.2831
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1069 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3599 0.3599
Brugia malayi RNA binding protein 0.0064 0.3599 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.1907
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0686 0.6421
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0625 0.5844
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1069 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1069 0.297
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.1069 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3599 0.3599
Loa Loa (eye worm) hypothetical protein 0.0024 0.1069 0.297
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2831 0.2831
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1069 1
Brugia malayi TAR-binding protein 0.0064 0.3599 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.1069 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2831 0.7866
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2831 0.2831
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.1069 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1069 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3599 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.1907
Schistosoma mansoni hypothetical protein 0.0164 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3599 0.3599
Echinococcus granulosus tar DNA binding protein 0.0064 0.3599 0.3599
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.1069 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0686 0.6421
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0686 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2831 0.7866
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2831 0.2831
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.1907
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 0.3599 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2831 0.2831
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3599 0.3599
Mycobacterium ulcerans hypothetical protein 0.0024 0.1069 1
Echinococcus multilocularis geminin 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0686 0.1907
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2831 0.2831
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1069 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0686 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.1069 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.1069 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.1069 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0625 0.5844
Loa Loa (eye worm) hypothetical protein 0.0024 0.1069 0.297
Onchocerca volvulus 0.0024 0.1069 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2831 0.2831
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0625 0.5844
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0625 0.5844
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3599 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.1069 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1069 0.297
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3599 0.3599
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1069 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3599 0.3599
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.1069 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.1069 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.1069 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.1069 0.297

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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