Detailed information for compound 108750

Basic information

Technical information
  • TDR Targets ID: 108750
  • Name: 3-[(2-chlorophenyl)methyl]-1H-imidazole-2-thi one
  • MW: 224.71 | Formula: C10H9ClN2S
  • H donors: 1 H acceptors: 0 LogP: 2.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1Cn1cc[nH]c1=S
  • InChi: 1S/C10H9ClN2S/c11-9-4-2-1-3-8(9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
  • InChiKey: RKQQTALYAVPJQO-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2-chlorobenzyl)-4-imidazoline-2-thione
  • 1-[(2-chlorophenyl)methyl]-3H-imidazole-2-thione
  • 1-(2-chlorobenzyl)-3H-imidazole-2-thione

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi metacaspase, putative 0.0122 0.0268 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0268 0.0895
Mycobacterium tuberculosis Carboxylesterase LipT 0.0675 0.1657 1
Trypanosoma cruzi metacaspase, putative 0.0122 0.0268 0.5
Echinococcus granulosus neuroligin 0.0675 0.1657 0.1657
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0268 0.0895
Schistosoma mansoni caspase-7 (C14 family) 0.0407 0.0984 0.0856
Echinococcus multilocularis neuroligin 0.0675 0.1657 0.1657
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3995 1 1
Trypanosoma brucei Metacaspase-4 0.0122 0.0268 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0675 0.1657 0.1538
Echinococcus granulosus apoptotic protease activating factor 1 0.0285 0.0677 0.0677
Echinococcus granulosus caspase 0.0122 0.0268 0.0268
Onchocerca volvulus 0.0675 0.1657 1
Loa Loa (eye worm) acetylcholinesterase 1 0.3995 1 1
Plasmodium falciparum metacaspase 1 0.0122 0.0268 1
Schistosoma mansoni caspase-7 (C14 family) 0.0122 0.0268 0.013
Plasmodium falciparum metacaspase-like protein 0.0122 0.0268 1
Trypanosoma brucei metacaspase MCA2 0.0122 0.0268 0.5
Onchocerca volvulus 0.0675 0.1657 1
Loa Loa (eye worm) hypothetical protein 0.3995 1 1
Echinococcus granulosus acetylcholinesterase 0.3995 1 1
Echinococcus multilocularis carboxylesterase 5A 0.3995 1 1
Brugia malayi hypothetical protein 0.0285 0.0677 0.0544
Loa Loa (eye worm) carboxylesterase 0.0675 0.1657 0.1538
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0675 0.1657 0.1657
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0122 0.0268 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.011 0.0236 0.8432
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0122 0.0268 0.0268
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.011 0.0236 0.0097
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0122 0.0268 0.013
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.011 0.0236 0.8432
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0675 0.1657 0.1538
Echinococcus multilocularis para nitrobenzyl esterase 0.0675 0.1657 0.1657
Echinococcus granulosus BC026374 protein S09 family 0.0675 0.1657 0.1657
Brugia malayi Carboxylesterase family protein 0.0675 0.1657 0.1538
Echinococcus granulosus caspase 2 0.0407 0.0984 0.0984
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0675 0.1657 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Loa Loa (eye worm) hypothetical protein 0.0122 0.0268 0.013
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.011 0.0236 0.8432
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Echinococcus granulosus carboxylesterase 5A 0.3995 1 1
Toxoplasma gondii PAN domain-containing protein 0.0107 0.023 0.8096
Echinococcus multilocularis acetylcholinesterase 0.3995 1 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0285 0.0677 0.0677
Echinococcus granulosus serotonin transporter 0.0072 0.014 0.014
Echinococcus multilocularis caspase 2 0.0407 0.0984 0.0984
Echinococcus granulosus acetylcholinesterase 0.3995 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0268 0.0895
Loa Loa (eye worm) hypothetical protein 0.0407 0.0984 0.0856
Trypanosoma brucei metacaspase 0.0122 0.0268 0.5
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Schistosoma mansoni caspase-3 (C14 family) 0.0122 0.0268 0.013
Echinococcus multilocularis caspase 8 0.0122 0.0268 0.0268
Schistosoma mansoni acetylcholinesterase 0.0675 0.1657 0.1538
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0122 0.0268 0.0268
Brugia malayi Carboxylesterase family protein 0.0675 0.1657 0.1538
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0122 0.0268 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0675 0.1657 1
Leishmania major metacaspase, putative 0.0122 0.0268 1
Trypanosoma cruzi metacaspase 5, putative 0.0122 0.0268 0.5
Trypanosoma cruzi metacaspase, putative 0.0122 0.0268 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0268 0.0895
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.011 0.0236 0.8432
Onchocerca volvulus Cell death protein 3 homolog 0.0407 0.0984 0.5566
Onchocerca volvulus 0.0675 0.1657 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0675 0.1657 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.011 0.0236 0.8432
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0122 0.0268 0.013
Onchocerca volvulus 0.0675 0.1657 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Onchocerca volvulus 0.0285 0.0677 0.3538
Brugia malayi hypothetical protein 0.0675 0.1657 0.1538
Onchocerca volvulus 0.0675 0.1657 1
Toxoplasma gondii cathepsin CPC1 0.011 0.0236 0.8432
Mycobacterium ulcerans carboxylesterase, LipT 0.0675 0.1657 1
Loa Loa (eye worm) hypothetical protein 0.3995 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0675 0.1657 0.1538
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Brugia malayi Carboxylesterase family protein 0.3995 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0675 0.1657 0.1657
Echinococcus multilocularis serotonin transporter 0.0072 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Schistosoma mansoni hypothetical protein 0.0285 0.0677 0.0544
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0675 0.1657 1
Echinococcus granulosus para nitrobenzyl esterase 0.0675 0.1657 0.1657
Brugia malayi Carboxylesterase family protein 0.0675 0.1657 0.1538
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0122 0.0268 1
Loa Loa (eye worm) carboxylesterase 0.3995 1 1
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Brugia malayi Carboxylesterase family protein 0.0675 0.1657 0.1538
Echinococcus multilocularis caspase 0.0122 0.0268 0.0268
Giardia lamblia Dipeptidyl-peptidase I precursor 0.011 0.0236 1
Toxoplasma gondii PAN domain-containing protein 0.0107 0.023 0.8096
Schistosoma mansoni gliotactin 0.0675 0.1657 0.1538
Plasmodium vivax metacaspase 1, putative 0.0122 0.0268 1
Loa Loa (eye worm) hypothetical protein 0.0285 0.0677 0.0544
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0675 0.1657 0.1538
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0122 0.0268 0.0895
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0675 0.1657 0.1538
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0268 0.0895
Trypanosoma brucei metacaspase 5, putative 0.0122 0.0268 0.5
Trypanosoma cruzi metacaspase, putative 0.0122 0.0268 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0675 0.1657 0.1657
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0268 0.0895
Echinococcus multilocularis acetylcholinesterase 0.3995 1 1
Trypanosoma cruzi metacaspase 5, putative 0.0122 0.0268 0.5
Loa Loa (eye worm) hypothetical protein 0.0675 0.1657 0.1538
Echinococcus granulosus caspase 8 0.0122 0.0268 0.0268
Trypanosoma brucei metacaspase MCA3 0.0122 0.0268 0.5
Plasmodium vivax hypothetical protein, conserved 0.0122 0.0268 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0072 0.014 0.5
Loa Loa (eye worm) carboxylesterase 0.0675 0.1657 0.1538
Brugia malayi Cell death protein 3 precursor 0.0407 0.0984 0.0856

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 3.45 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
-Log IC50 (binding) = 3.45 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
IC50 (binding) = 3.45 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
IC50 (binding) = 3.45 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
IC50 (binding) = 3.45 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme ChEMBL. 9435905
Inhibition (binding) = 14 % Percent inhibition against bovine Dopamine beta hydroxylase (DBH) at 10E-4 M ChEMBL. 3820219
Inhibition (binding) = 14 % Percent inhibition against bovine Dopamine beta hydroxylase (DBH) at 10E-4 M ChEMBL. 3820219

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

4 literature references were collected for this gene.

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