Detailed information for compound 1358955

Basic information

Technical information
  • TDR Targets ID: 1358955
  • Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a] pyrimidin-7-yl)methyl 3-methylbenzoate
  • MW: 383.464 | Formula: C20H21N3O3S
  • H donors: 0 H acceptors: 2 LogP: 4.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)C(=O)OCc1cc(=O)n2c(n1)sc(n2)C1CCCCC1
  • InChi: 1S/C20H21N3O3S/c1-13-6-5-9-15(10-13)19(25)26-12-16-11-17(24)23-20(21-16)27-18(22-23)14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3
  • InChiKey: LQNVTQFKSNPGPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methylbenzoic acid (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
  • 3-methylbenzoic acid (2-cyclohexyl-5-keto-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
  • G265-0578
  • NCGC00129942-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Echinococcus multilocularis ethanolamine kinase 2 0.0046 0.0058 0.0058
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Trypanosoma cruzi choline kinase 0.0046 0.0058 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Brugia malayi Choline/ethanolamine kinase family protein 0.0046 0.0058 0.0058
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2335 0.2335
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Schistosoma mansoni choline/ethanolamine kinase 0.0046 0.0058 1
Onchocerca volvulus 0.0046 0.0058 1
Schistosoma mansoni choline kinase 0.0046 0.0058 1
Giardia lamblia Ethanolamine kinase, putative 0.0046 0.0058 0.5
Leishmania major choline kinase 0.0046 0.0058 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0046 0.0058 0.0058
Loa Loa (eye worm) choline/ethanolamine kinase 0.0046 0.0058 0.0058
Brugia malayi MH2 domain containing protein 0.0144 0.2335 0.2335
Trichomonas vaginalis choline/ethanolamine kinase, putative 0.0046 0.0058 1
Loa Loa (eye worm) choline Kinase A 0.0046 0.0058 0.0058
Echinococcus granulosus ethanolamine kinase 2 0.0046 0.0058 0.0058
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0046 0.0058 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0058 0.0058
Schistosoma mansoni choline/ethanolamine kinase 0.0046 0.0058 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0475 1 1
Plasmodium vivax ethanolamine kinase, putative 0.0046 0.0058 0.0058
Trypanosoma cruzi choline ethanolamine kinase, putative 0.0046 0.0058 1
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5433 1
Leishmania major choline/ethanolamine kinase, putative 0.0046 0.0058 1
Trypanosoma brucei choline/ethanolamine kinase 0.0046 0.0058 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Plasmodium vivax choline kinase, putative 0.0475 1 1
Echinococcus multilocularis choline:ethanolamine kinase 0.0475 1 1
Trypanosoma brucei choline kinase 0.0046 0.0058 1
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Echinococcus granulosus choline:ethanolamine kinase 0.0475 1 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0475 1 1
Onchocerca volvulus Putative choline\/ethanolamine kinase 0.0046 0.0058 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0046 0.0058 0.0058
Plasmodium falciparum choline kinase 0.0475 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2335 0.2335
Toxoplasma gondii phosphotransferase enzyme family protein 0.0046 0.0058 0.0058
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0046 0.0058 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No 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

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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