Detailed information for compound 81630

Basic information

Technical information
  • TDR Targets ID: 81630
  • Name: 1-(2-thenyl)-4-imidazoline-2-thione
  • MW: 196.293 | Formula: C8H8N2S2
  • H donors: 0 H acceptors: 1 LogP: 1.81 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1nccn1Cc1cccs1
  • InChi: 1S/C8H8N2S2/c11-8-9-3-4-10(8)6-7-2-1-5-12-7/h1-5H,6H2,(H,9,11)
  • InChiKey: LUZIZYOYWXEFRG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-thienylmethyl)-3H-imidazole-2-thione
  • 1-(thiophen-2-ylmethyl)-3H-imidazole-2-thione
  • 3-(2-thienylmethyl)-1H-imidazole-2-thione
  • 3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Dopamine beta-hydroxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni dopamine-beta-monooxygenase Get druggable targets OG5_129281 All targets in OG5_129281
Schistosoma japonicum ko:K00503 dopamine beta-monooxygenase [EC1.14.17.1], putative Get druggable targets OG5_129281 All targets in OG5_129281
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
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Schistosoma mansoni jumonji domain containing protein 0.007 0.1301 0.1291
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.032 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Brugia malayi jmjC domain containing protein 0.007 0.1301 0.3458
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0149 0.3761 0.6893
Onchocerca volvulus 0.0029 0 0.5
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Echinococcus multilocularis heat shock protein 90 0.0039 0.032 0.0461
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Brugia malayi jmjC domain containing protein 0.007 0.1301 0.3458
Brugia malayi Endoplasmin precursor 0.0039 0.032 0.0852
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.1301 0.3458
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0039 0.032 0.0248
Schistosoma mansoni hypothetical protein 0.0203 0.5423 0.6717
Giardia lamblia Fructose-bisphosphate aldolase 0.0349 1 1
Schistosoma mansoni hypothetical protein 0.0203 0.5423 0.6717
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0074 0.1401 0.3724
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.1301 0.2294
Trypanosoma cruzi heat shock protein 90, putative 0.0039 0.032 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Echinococcus granulosus heat shock protein 90 0.0039 0.032 0.0461
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0171 0.4429 1
Echinococcus granulosus heat shock protein 0.0039 0.032 0.0461
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.3761 1
Treponema pallidum fructose-bisphosphate aldolase 0.0349 1 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0076 0.147 0.3908
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0349 1 1
Toxoplasma gondii heat shock protein HSP90 0.0039 0.032 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0171 0.4429 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Onchocerca volvulus 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.3761 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Toxoplasma gondii heat shock protein 90, putative 0.0039 0.032 0.5
Trichomonas vaginalis heat shock protein, putative 0.0039 0.032 0.0248
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.1301 0.2294
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.007 0.1301 0.2294
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Trypanosoma brucei Heat shock protein 83, putative 0.0039 0.032 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.032 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0149 0.3761 0.4529
Plasmodium vivax endoplasmin, putative 0.0039 0.032 0.5
Echinococcus multilocularis heat shock protein 0.0039 0.032 0.0461
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0149 0.3761 0.6893
Loa Loa (eye worm) hypothetical protein 0.0149 0.3761 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.032 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.3761 1
Loa Loa (eye worm) heat shock protein 90 0.0039 0.032 0.0852
Loa Loa (eye worm) endoplasmin 0.0039 0.032 0.0852
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0171 0.4429 1
Echinococcus granulosus geminin 0.0203 0.5423 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0349 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.032 1
Brugia malayi heat shock protein 90 0.0039 0.032 0.0852
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0031 0.0074 0.5
Schistosoma mansoni dopamine-beta-monooxygenase 0.0283 0.7917 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.1301 0.1291
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Plasmodium falciparum heat shock protein 90 0.0039 0.032 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.1301 0.1291
Plasmodium vivax heat shock protein 86, putative 0.0039 0.032 0.5
Echinococcus multilocularis geminin 0.0203 0.5423 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0149 0.3761 0.4529
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.032 0.5
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Trypanosoma brucei heat shock protein, putative 0.0039 0.032 0.5
Leishmania major heat shock protein 83-1 0.0039 0.032 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.007 0.1301 0.2294
Trypanosoma cruzi Heat shock protein 83, putative 0.0039 0.032 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4800 nM Inhibitory activity against bovine adrenal dopamine beta-hydroxylase(DBH) ChEMBL. 2362264
IC50 (binding) = 4800 nM Inhibitory activity against bovine adrenal dopamine beta-hydroxylase(DBH) ChEMBL. 2362264
Ki (ADMET) = 740 nM DBH (dopamine beta-hydroxylase) activity expressed as Ki value determined by degree to which compound inhibited conversion of tyramine to octopamine ChEMBL. 2362264

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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