Detailed information for compound 833011

Basic information

Technical information
  • TDR Targets ID: 833011
  • Name: ethyl 4-[[5-chloro-2-[(2-fluorophenyl)methyls ulfanyl]pyrimidine-4-carbonyl]amino]benzoate
  • MW: 445.894 | Formula: C21H17ClFN3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1nc(ncc1Cl)SCc1ccccc1F
  • InChi: 1S/C21H17ClFN3O3S/c1-2-29-20(28)13-7-9-15(10-8-13)25-19(27)18-16(22)11-24-21(26-18)30-12-14-5-3-4-6-17(14)23/h3-11H,2,12H2,1H3,(H,25,27)
  • InChiKey: FQSHJQVPMMKHNY-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[[[5-chloro-2-[(2-fluorophenyl)methylthio]-4-pyrimidinyl]-oxomethyl]amino]benzoic acid ethyl ester
  • 4-[[5-chloro-2-[(2-fluorobenzyl)thio]pyrimidine-4-carbonyl]amino]benzoic acid ethyl ester
  • ethyl 4-[[5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]benzoate
  • D233-0218
  • NCGC00117423-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1184 0.7665 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1429 0.9358 1
Loa Loa (eye worm) hypothetical protein 0.1272 0.8272 0.796
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1429 0.9358 0.5
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0073 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1429 0.9358 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1429 0.9358 1
Echinococcus granulosus carbonic anhydrase 0.0657 0.4033 0.4309
Echinococcus granulosus carbonic anhydrase II 0.1429 0.9358 1
Echinococcus granulosus carbonic anhydrase 0.0657 0.4033 0.4309
Echinococcus granulosus carbonic anhydrase 0.0657 0.4033 0.4309
Leishmania major carbonic anhydrase-like protein 0.1429 0.9358 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0073 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1429 0.9358 1
Echinococcus multilocularis carbonic anhydrase II 0.1429 0.9358 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1429 0.9358 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0672 0.4132 0.6389
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.101 0.6468 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1429 0.9358 1
Trypanosoma brucei carbonic anhydrase-like protein 0.1429 0.9358 0.5
Plasmodium falciparum carbonic anhydrase 0.0657 0.4033 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1522 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1522 1 0.5
Schistosoma mansoni carbonic anhydrase 0.1184 0.7665 0.682
Toxoplasma gondii hypothetical protein 0.0657 0.4033 0.5
Entamoeba histolytica carbonic anhydrase, putative 0.1184 0.7665 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1429 0.9358 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0512 0.3028 0.4682

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] 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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