Detailed information for compound 159819

Basic information

Technical information
  • TDR Targets ID: 159819
  • Name: methyl 3-(2-hydroxyethylsulfanylmethyl)imidaz o[1,2-a]pyridine-2-carboxylate
  • MW: 266.316 | Formula: C12H14N2O3S
  • H donors: 1 H acceptors: 3 LogP: 1.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCSCc1c(nc2n1cccc2)C(=O)OC
  • InChi: 1S/C12H14N2O3S/c1-17-12(16)11-9(8-18-7-6-15)14-5-3-2-4-10(14)13-11/h2-5,15H,6-8H2,1H3
  • InChiKey: MDRGEXPEFRPKNT-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[(2-hydroxyethylthio)methyl]-2-imidazo[1,2-a]pyridinecarboxylic acid methyl ester
  • 3-[(2-hydroxyethylthio)methyl]imidazo[1,2-a]pyridine-2-carboxylic acid methyl ester
  • 3-(2-Hydroxy-ethylsulfanylmethyl)-imidazo[1,2-a]pyridine-2-carboxylic acid, methyl ester
  • AIDS-185941
  • AIDS185941

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385

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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0077 0.1413 0.1413
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.8385 1
Loa Loa (eye worm) cytochrome P450 0.0056 0.0028 0.0028
Schistosoma mansoni tar DNA-binding protein 0.0077 0.1413 0.2888
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.8385 1
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.0403 0.5
Schistosoma mansoni tar DNA-binding protein 0.0077 0.1413 0.2888
Trypanosoma cruzi cytochrome P450, putative 0.0082 0.1741 0.205
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0082 0.1741 0.3521
Brugia malayi Cytochrome P450 family protein 0.0082 0.1741 0.1741
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.4893 1
Schistosoma mansoni tar DNA-binding protein 0.0077 0.1413 0.2888
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.8385 1
Brugia malayi cytochrome P450 0.0056 0.0028 0.0028
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0403 0.0771
Trypanosoma cruzi cytochrome P450, putative 0.0082 0.1741 0.205
Brugia malayi RNA binding protein 0.0077 0.1413 0.1413
Onchocerca volvulus 0.013 0.4893 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.0403 0.0449
Trypanosoma brucei cytochrome P450, putative 0.0082 0.1741 0.205
Loa Loa (eye worm) thymidylate synthase 0.013 0.4893 0.4893
Loa Loa (eye worm) RNA binding protein 0.0077 0.1413 0.1413
Leishmania major cytochrome p450-like protein 0.0082 0.1741 0.205
Brugia malayi RNA recognition motif domain containing protein 0.0077 0.1413 0.1413
Echinococcus multilocularis thymidylate synthase 0.013 0.4893 1
Echinococcus multilocularis 0.0056 0.0028 0.0057
Echinococcus granulosus thymidylate synthase 0.013 0.4893 1
Brugia malayi hypothetical protein 0.0062 0.0403 0.0403
Brugia malayi TAR-binding protein 0.0077 0.1413 0.1413
Echinococcus granulosus tar DNA binding protein 0.0077 0.1413 0.2888
Mycobacterium ulcerans thymidylate synthase 0.013 0.4893 1
Loa Loa (eye worm) TAR-binding protein 0.0077 0.1413 0.1413
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.4893 1
Brugia malayi Cytochrome P450 family protein 0.0056 0.0028 0.0028
Echinococcus granulosus cytochrome P450 2K1 0.0056 0.0028 0.0057
Schistosoma mansoni cytochrome P450 0.0056 0.0028 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0077 0.1413 0.2888
Brugia malayi thymidylate synthase 0.013 0.4893 0.4893
Loa Loa (eye worm) cytochrome P450 family protein 0.0082 0.1741 0.1741
Schistosoma mansoni hypothetical protein 0.0056 0.0028 0.0057
Loa Loa (eye worm) CYP4Cod1 0.0082 0.1741 0.1741
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.8385 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.8385 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0082 0.1741 0.1741
Loa Loa (eye worm) cytochrome P450 family protein 0.0207 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.4893 1
Schistosoma mansoni tar DNA-binding protein 0.0077 0.1413 0.2888
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.8385 0.5
Brugia malayi Cytochrome P450 family protein 0.0082 0.1741 0.1741
Echinococcus multilocularis tar DNA binding protein 0.0077 0.1413 0.2888

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 87 ug ml-1 Cytotoxic concentration required to reduce CEM cell viability by 50% ChEMBL. 8709116
CC50 (ADMET) = 87 ug ml-1 Cytotoxic concentration required to reduce CEM cell viability by 50% ChEMBL. 8709116
CC50 (ADMET) > 200 ug ml-1 Cytotoxic concentration required to cause microscopically detecetable alteration of normal cell morphology of HeLa cells ChEMBL. 8709116
CC50 (ADMET) > 200 ug ml-1 Cytotoxic concentration required to cause microscopically detecetable alteration of normal cell morphology of HeLa cells ChEMBL. 8709116
CC50 (ADMET) > 400 ug ml-1 Cytotoxic concentration required to cause microscopically detecetable alteration of normal cell morphology of E6SM cells ChEMBL. 8709116
CC50 (ADMET) > 400 ug ml-1 Cytotoxic concentration required to cause microscopically detecetable alteration of normal cell morphology of Vero cells ChEMBL. 8709116
CC50 (ADMET) > 400 ug ml-1 Cytotoxic concentration required to cause microscopically detecetable alteration of normal cell morphology of E6SM cells ChEMBL. 8709116
MCC (ADMET) > 100 ug ml-1 Minimum cytotoxic concentration required to reduce human embryonic lung (HEL) cell proleferation by 50% ChEMBL. 8709116
MCC (ADMET) > 100 ug ml-1 Minimum cytotoxic concentration required to reduce human embryonic lung (HEL) cell proleferation by 50% ChEMBL. 8709116
MIC (functional) > 25 ug ml-1 Minimum Inhibitory Concentration(MIC) for activity against Varicella-Zoster Virus(VZV) using OKA (TK+) strain ChEMBL. 8709116
MIC (functional) > 25 ug ml-1 Minimum Inhibition Concentration(MIC) of the compound was tested for activity against Varicella-Zoster Virus(VZV) using YS(TK+) strain. ChEMBL. 8709116
MIC (functional) = 25 ug ml-1 Minimum Inhibitory Concentration (MIC) tested for activity against Varicella-Zoster Virus(VZV) using YS/R (TK-) strain. ChEMBL. 8709116
MIC (functional) > 50 ug ml-1 Minimum Inhibitory Concentration (MIC) tested for activity against Cytomegalovirus(CMV) using AD169 strain ChEMBL. 8709116
MIC (functional) > 50 ug ml-1 Minimum Inhibitory Concentration (MIC) tested for activity against Cytomegalovirus(CMV) using Davis strain ChEMBL. 8709116

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

1 literature reference was collected for this gene.

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