Detailed information for compound 254912

Basic information

Technical information
  • TDR Targets ID: 254912
  • Name: 2-(1H-imidazol-5-ylmethyl)-4,5-dimethyl-1,3-t hiazole
  • MW: 193.269 | Formula: C9H11N3S
  • H donors: 1 H acceptors: 2 LogP: 1.89 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1sc(nc1C)Cc1nc[nH]c1
  • InChi: 1S/C9H11N3S/c1-6-7(2)13-9(12-6)3-8-4-10-5-11-8/h4-5H,3H2,1-2H3,(H,10,11)
  • InChiKey: XNVCZMZUSYGYTM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1H-imidazol-5-ylmethyl)-4,5-dimethyl-thiazole
  • 2-(1H-imidazol-5-ylmethyl)-4,5-dimethylthiazole
  • 2-(3H-imidazol-4-ylmethyl)-4,5-dimethyl-1,3-thiazole
  • 2-(3H-imidazol-4-ylmethyl)-4,5-dimethyl-thiazole
  • 2-(3H-imidazol-4-ylmethyl)-4,5-dimethylthiazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL 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
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.033 0.3753 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0089 0.0089
Schistosoma mansoni cell adhesion molecule 0.0031 0.01 0.0196
Echinococcus multilocularis Immunoglobulin 0.003 0.0089 0.0174
Loa Loa (eye worm) hypothetical protein 0.0061 0.0465 0.0465
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0843 1 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0047 0.03 0.0588
Echinococcus multilocularis tyrosine protein kinase Abl 0.0023 0.0002 0.0004
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.033 0.3753 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0809 0.9589 1
Onchocerca volvulus 0.0788 0.9326 0.9723
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Echinococcus multilocularis raf serine:threonine protein kinase 0.0441 0.5098 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0081 0.0709 0.1392
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0047 0.0299 0.0404
Schistosoma mansoni nephrin 0.0031 0.01 0.0196
Trypanosoma cruzi GMP reductase 0.033 0.3753 0.5
Brugia malayi GMP reductase 0.0137 0.1398 0.1398
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0031 0.01 0.0196
Loa Loa (eye worm) hypothetical protein 0.003 0.0089 0.0089
Trypanosoma brucei GMP reductase 0.033 0.3753 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0.0154 0.5
Echinococcus granulosus peroxidasin 0.0031 0.01 0.0196
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0031 0.01 0.01
Onchocerca volvulus 0.0047 0.0299 0.021
Echinococcus granulosus tyrosine protein kinase Fyn 0.0081 0.0709 0.1392
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0081 0.0709 0.1392
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0023 0.0002 0.0004
Echinococcus granulosus Immunoglobulin 0.003 0.0089 0.0174
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0299 0.0299
Schistosoma mansoni septate junction protein 0.0031 0.01 0.0196
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Brugia malayi Tyrosine-protein kinase abl-1 0.0023 0.0002 0.0002
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0031 0.01 0.01
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0031 0.01 0.0196
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.033 0.3753 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0299 0.0404
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.0709 0.1392
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.0154
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0299 0.0404
Echinococcus granulosus roundabout 2 0.0031 0.01 0.0196
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0311 0.3513 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0031 0.01 0.0196
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0137 0.1398 0.1398
Echinococcus granulosus lachesin 0.0031 0.01 0.0196
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0311 0.3513 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.0089 0.0174
Loa Loa (eye worm) TK protein kinase 0.0074 0.062 0.062
Schistosoma mansoni roundabout 0.0031 0.01 0.0196
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.033 0.3753 0.736
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0174 0.1839 0.4459
Echinococcus multilocularis neuroglian 0.0044 0.0254 0.0499
Loa Loa (eye worm) hypothetical protein 0.0061 0.0465 0.0465
Schistosoma mansoni cell adhesion molecule 0.0031 0.01 0.0196
Echinococcus multilocularis roundabout 2 0.0031 0.01 0.0196
Brugia malayi protein-tyrosine kinase 0.0074 0.062 0.062
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0031 0.01 0.0196
Echinococcus granulosus neuroglian 0.0044 0.0254 0.0499
Echinococcus granulosus tyrosine protein kinase HCK 0.0066 0.0529 0.1038
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Loa Loa (eye worm) TK protein kinase 0.0066 0.0529 0.0529
Schistosoma mansoni cell adhesion molecule 0.0047 0.03 0.0588
Echinococcus granulosus tyrosine protein kinase Src42A 0.0081 0.0709 0.1392
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0047 0.0299 0.0404
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0137 0.1398 0.1398
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0081 0.0709 0.1392
Loa Loa (eye worm) GMP reductase 0.0137 0.1398 0.1398
Schistosoma mansoni tyrosine kinase 0.0023 0.0002 0.0004
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0299 0.0404
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.0709 0.1392
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.033 0.3753 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0023 0.0002 0.0004
Schistosoma mansoni neuroglian 0.0031 0.01 0.0196
Loa Loa (eye worm) hypothetical protein 0.0047 0.0299 0.0299
Brugia malayi hypothetical protein 0.003 0.0089 0.0089
Echinococcus granulosus neuroglian 0.0031 0.01 0.0196
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0023 0.0002 0.0004
Echinococcus granulosus tyrosine protein kinase Lyn 0.0081 0.0709 0.1392
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0174 0.1839 0.4718
Trypanosoma cruzi GMP reductase 0.033 0.3753 0.5
Mycobacterium ulcerans hypothetical protein 0.0047 0.0299 0.0404
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0252 0.2802 0.2802
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0074 0.062 0.1217
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.0154
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0066 0.0523 0.1025
Brugia malayi Fibronectin type III domain containing protein 0.003 0.0089 0.0089
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0081 0.0709 0.1392
Echinococcus multilocularis neuroglian 0.0031 0.01 0.0196
Loa Loa (eye worm) SRC-1 0.0081 0.0709 0.0709
Loa Loa (eye worm) hypothetical protein 0.003 0.0089 0.0089
Echinococcus multilocularis lachesin 0.0031 0.01 0.0196
Schistosoma mansoni titin 0.0031 0.01 0.0196
Schistosoma mansoni septate junction protein 0.0031 0.01 0.0196
Echinococcus granulosus tyrosine kinase 0.0074 0.062 0.1217
Echinococcus multilocularis tyrosine protein kinase otk 0.0031 0.01 0.0196
Leishmania major inosine-5-monophosphate dehydrogenase 0.033 0.3753 1
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.0157 0.1637 0.3875
Echinococcus multilocularis peroxidasin 0.0031 0.01 0.0196
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0081 0.0709 0.1392
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0089 0.0174
Loa Loa (eye worm) raf kinase 0.0433 0.5001 0.5001
Schistosoma mansoni serine/threonine protein kinase 0.0441 0.5098 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.03 0.03
Brugia malayi Raf kinase 0.0426 0.4913 0.4913
Brugia malayi Peroxidasin 0.0031 0.01 0.01
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0031 0.01 0.01
Echinococcus granulosus hemicentin 1 0.0031 0.01 0.0196
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0081 0.0709 0.1392
Toxoplasma gondii IMP dehydrogenas 0.033 0.3753 0.5
Echinococcus multilocularis Immunoglobulin 0.003 0.0089 0.0174
Loa Loa (eye worm) hypothetical protein 0.003 0.0089 0.0089
Echinococcus multilocularis c src tyrosine kinase 0.0023 0.0002 0.0004
Schistosoma mansoni nephrin 0.0044 0.0254 0.0499
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0035 0.0154 0.0065
Echinococcus granulosus tyrosine protein kinase Src42A 0.0066 0.0523 0.1025
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0031 0.01 0.0196
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.0154
Echinococcus multilocularis tyrosine protein kinase Blk 0.0074 0.062 0.1217
Loa Loa (eye worm) IMP dehydrogenase 1 0.033 0.3753 0.3753
Brugia malayi Prion-like- 0.0031 0.01 0.01
Echinococcus granulosus c src tyrosine kinase 0.0023 0.0002 0.0004
Schistosoma mansoni tyrosine kinase 0.0081 0.0709 0.1392
Loa Loa (eye worm) hypothetical protein 0.0047 0.0299 0.0299
Echinococcus multilocularis tyrosine protein kinase HCK 0.0066 0.0529 0.1038
Schistosoma mansoni tyrosine kinase 0.0081 0.0709 0.1392
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0081 0.0709 0.1392
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0311 0.3513 0.9335
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0047 0.0299 0.0299
Brugia malayi SRC-1 0.0081 0.0709 0.0709
Echinococcus granulosus raf serine:threonine protein kinase 0.0441 0.5098 1
Echinococcus granulosus roundabout 2 0.0061 0.0465 0.0912
Schistosoma mansoni tyrosine kinase 0.0039 0.0198 0.0388
Echinococcus granulosus defective proboscis extension response 0.003 0.0089 0.0174
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.0089 0.0089
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0031 0.01 0.01
Echinococcus granulosus tyrosine protein kinase Fyn 0.0081 0.0709 0.1392
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0031 0.01 0.0196
Echinococcus granulosus tyrosine protein kinase otk 0.0031 0.01 0.0196
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.003 0.0089 0.0089
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.033 0.3753 0.736
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0047 0.0299 0.0466
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0047 0.0299 0.0404
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.033 0.3753 0.3753
Schistosoma mansoni tyrosine kinase 0.0023 0.0002 0.0004
Echinococcus multilocularis tyrosine protein kinase Srms 0.0074 0.062 0.1217
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.0154
Schistosoma mansoni vesicular amine transporter 0.003 0.0089 0.0174
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0089 0.0174
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0035 0.0154 0.0154
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.033 0.3753 0.736
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Brugia malayi Immunoglobulin I-set domain containing protein 0.0031 0.01 0.01
Echinococcus multilocularis roundabout 2 0.0061 0.0465 0.0912
Echinococcus multilocularis hemicentin 1 0.0031 0.01 0.0196
Entamoeba histolytica protein kinase, putative 0.0066 0.0529 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.033 0.3753 1
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0299 0.0299
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0031 0.01 0.0196
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0031 0.01 0.0196
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.033 0.3753 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0081 0.0709 0.1392
Echinococcus granulosus roundabout 2 0.0031 0.01 0.0196
Schistosoma mansoni cell adhesion molecule 0.0031 0.01 0.0196
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0081 0.0709 0.1392
Leishmania major guanosine monophosphate reductase 0.033 0.3753 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.033 0.3753 0.5
Echinococcus multilocularis hemicentin 1 0.0031 0.01 0.0196
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0074 0.062 0.1217
Echinococcus granulosus contactin 0.0031 0.01 0.0196
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0157 0.1637 0.4122
Onchocerca volvulus Putative GMP reductase 0.0137 0.1398 0.1368
Echinococcus multilocularis roundabout 2 0.0031 0.01 0.0196
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.033 0.3753 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0047 0.0299 0.0466
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0299 0.0299
Echinococcus granulosus tyrosine protein kinase Src64B 0.0081 0.0709 0.1392
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0047 0.0299 0.0404
Loa Loa (eye worm) hypothetical protein 0.003 0.0089 0.0089
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0081 0.0709 0.1392
Echinococcus granulosus tyrosine protein kinase Blk 0.0074 0.062 0.1217
Echinococcus granulosus twitchin 0.0044 0.0254 0.0499

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.7 MPK Mouse Acetylcholine-induced Abdominal Irritant Test activity (MAIT) ChEMBL. 10602691
ED50 (functional) = 1.7 MPK Mouse Acetylcholine-induced Abdominal Irritant Test activity (MAIT) ChEMBL. 10602691
Ki (binding) = 11 nM In vitro binding affinity against alpha-2 adrenergic receptor in rat ChEMBL. 10602691
Ki (binding) = 11 nM In vitro binding affinity against alpha-2 adrenergic receptor in rat ChEMBL. 10602691

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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