Detailed information for compound 1392061

Basic information

Technical information
  • TDR Targets ID: 1392061
  • Name: N-(2-ethoxyphenyl)-N'-(5-ethyl-1,3,4-thiadiaz ol-2-yl)pyrrolidine-1,2-dicarboxamide
  • MW: 389.472 | Formula: C18H23N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1NC(=O)N1CCCC1C(=O)Nc1nnc(s1)CC
  • InChi: 1S/C18H23N5O3S/c1-3-15-21-22-17(27-15)20-16(24)13-9-7-11-23(13)18(25)19-12-8-5-6-10-14(12)26-4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,19,25)(H,20,22,24)
  • InChiKey: RQCHPURTNSUTLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ASN 08744976
  • MLS000035076
  • Pyrrolidine-1,2-dicarboxylic acid 1-[(2-ethoxy-phenyl)-amide] 2-[(5-ethyl-[1,3,4]thiadiazol-2-yl)-amide]
  • SMR000000365

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni FFA transport protein 0.2728 0.9676 1
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0124 0.0131 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0124 0.0131 0.0137
Loa Loa (eye worm) AMP-binding enzyme family protein 0.2817 1 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0124 0.0131 0.0137
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.2817 1 1
Loa Loa (eye worm) glutaminase 2 0.033 0.0886 0.0766
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0124 0.0131 0.0137
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0124 0.0131 0.0137
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0124 0.0131 0.5
Onchocerca volvulus 0.0124 0.0131 0.5
Mycobacterium ulcerans glutaminase 0.033 0.0886 0.0766
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0124 0.0131 0.0137
Leishmania major fatty acid transporter protein-like protein 0.2693 0.9546 1
Plasmodium vivax acetyl-CoA synthetase, putative 0.0124 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0124 0.0131 0.0137
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0124 0.0131 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0124 0.0131 0.5
Toxoplasma gondii propionate-CoA ligase 0.0124 0.0131 0.5
Trichomonas vaginalis glutaminase, putative 0.033 0.0886 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0124 0.0131 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.2728 0.9676 1
Echinococcus multilocularis long chain fatty acid transport protein 4 0.2728 0.9676 1
Echinococcus granulosus long chain fatty acid transport protein 4 0.2728 0.9676 1
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.2693 0.9546 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0205 0.0075
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0124 0.0131 0.0137
Loa Loa (eye worm) glutaminase 0.033 0.0886 0.0766
Entamoeba histolytica acyl-coA synthetase, putative 0.0124 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0124 0.0131 0.0137
Brugia malayi MH2 domain containing protein 0.0144 0.0205 0.0075
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0124 0.0131 0.0137
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0205 0.0075
Schistosoma mansoni glutaminase 0.033 0.0886 0.0792
Entamoeba histolytica acyl-CoA synthetase, putative 0.0124 0.0131 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0124 0.0131 0.0137
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0124 0.0131 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.2728 0.9676 1
Onchocerca volvulus 0.0124 0.0131 0.5
Onchocerca volvulus 0.0124 0.0131 0.5
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0124 0.0131 0.0137
Onchocerca volvulus 0.0124 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.2693 0.9546 1
Onchocerca volvulus 0.0124 0.0131 0.5
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0124 0.0131 0.0137
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0124 0.0131 0.0137
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0124 0.0131 0.5
Brugia malayi glutaminase DH11.1 0.033 0.0886 0.0766

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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