Detailed information for compound 81319

Basic information

Technical information
  • TDR Targets ID: 81319
  • Name: 3-(3-thiophen-2-ylpropyl)-1H-imidazole-2-thio ne
  • MW: 224.346 | Formula: C10H12N2S2
  • H donors: 0 H acceptors: 1 LogP: 2.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1nccn1CCCc1cccs1
  • InChi: 1S/C10H12N2S2/c13-10-11-5-7-12(10)6-1-3-9-4-2-8-14-9/h2,4-5,7-8H,1,3,6H2,(H,11,13)
  • InChiKey: SXRYMLSOBUMJCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-(2-thienyl)propyl]-1H-imidazole-2-thione
  • 1-[3-(2-thienyl)propyl]-4-imidazoline-2-thione
  • 1-(3-thiophen-2-ylpropyl)-3H-imidazole-2-thione
  • 1-[3-(2-thienyl)propyl]-3H-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 japonicum ko:K00503 dopamine beta-monooxygenase [EC1.14.17.1], putative Get druggable targets OG5_129281 All targets in OG5_129281
Schistosoma mansoni dopamine-beta-monooxygenase 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
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0076 0.1515 0.2715
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0149 0.4531 0.8119
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0422 0.0756
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0 0.5
Trypanosoma brucei glucosidase, putative 0.0039 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0422 0.0756
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.4531 0.8119
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0 0.5
Schistosoma mansoni peptidylglycine monooxygenase 0.0149 0.4531 0.4531
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0422 0.0756
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0422 0.0422
Schistosoma mansoni alpha-glucosidase 0.0151 0.4582 0.4582
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0 0.5
Onchocerca volvulus 0.0101 0.2557 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.4531 0.8119
Loa Loa (eye worm) hypothetical protein 0.0149 0.4531 0.8119
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0149 0.4531 0.8119
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0149 0.4531 0.4531
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.558 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0175 0.558 1
Schistosoma mansoni alpha-glucosidase 0.0151 0.4582 0.4582
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.558 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0422 0.0756
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0422 0.0756
Leishmania major alpha glucosidase II subunit, putative 0.0039 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0422 0.0756
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0175 0.558 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0422 0.0422
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.8534 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0074 0.1424 0.2552
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.4531 0.8119
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0422 0.0422
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0175 0.558 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1900 nM Inhibitory activity against bovine adrenal dopamine beta-hydroxylase(DBH) ChEMBL. 2362264
IC50 (binding) = 1900 nM Inhibitory activity against bovine adrenal dopamine beta-hydroxylase(DBH) ChEMBL. 2362264
Ki (ADMET) = 480 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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