Detailed information for compound 104760

Basic information

Technical information
  • TDR Targets ID: 104760
  • Name: 3-[(2,4-dichlorophenyl)methyl]-1H-imidazole-2 -thione
  • MW: 259.155 | Formula: C10H8Cl2N2S
  • H donors: 1 H acceptors: 0 LogP: 2.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)Cn1cc[nH]c1=S
  • InChi: 1S/C10H8Cl2N2S/c11-8-2-1-7(9(12)5-8)6-14-4-3-13-10(14)15/h1-5H,6H2,(H,13,15)
  • InChiKey: MKOFKSXCLASLCV-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2,4-dichlorobenzyl)-4-imidazoline-2-thione
  • 1-[(2,4-dichlorophenyl)methyl]-3H-imidazole-2-thione
  • 1-(2,4-dichlorobenzyl)-3H-imidazole-2-thione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine beta-hydroxylase Starlite/ChEMBL References
Homo sapiens dopamine beta-hydroxylase (dopamine beta-monooxygenase) Starlite/ChEMBL References
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 0.0227 0.1856 0.3372
Loa Loa (eye worm) solute carrier family 6 member 4 0.0505 0.5506 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0448 0.475 0.475
Loa Loa (eye worm) hypothetical protein 0.0505 0.5506 1
Plasmodium falciparum amino acid transporter, putative 0.0086 0 0.5
Plasmodium vivax amine transporter, putative 0.0086 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0221 0.1769 0.3212
Echinococcus granulosus serotonin transporter 0.0505 0.5506 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0448 0.475 0.8628
Plasmodium falciparum transporter, putative 0.0086 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0448 0.475 0.8628
Onchocerca volvulus 0.0505 0.5506 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0505 0.5506 0.5506
Loa Loa (eye worm) hypothetical protein 0.0505 0.5506 1
Loa Loa (eye worm) norepinephrine transporter 0.0505 0.5506 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0505 0.5506 0.5
Loa Loa (eye worm) hypothetical protein 0.0448 0.475 0.8628
Toxoplasma gondii hypothetical protein 0.0086 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0448 0.475 0.8628
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0505 0.5506 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0505 0.5506 0.5506
Loa Loa (eye worm) cytochrome P450 family protein 0.0122 0.0473 0.0859
Brugia malayi Serotonin receptor 0.0474 0.509 0.9245
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0086 0 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0448 0.475 0.8628
Loa Loa (eye worm) hypothetical protein 0.0505 0.5506 1
Brugia malayi Cytochrome P450 family protein 0.0122 0.0473 0.0859
Plasmodium vivax hypothetical protein, conserved 0.0086 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0 0.5
Echinococcus multilocularis serotonin transporter 0.0505 0.5506 1
Toxoplasma gondii hypothetical protein 0.0086 0 0.5
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0448 0.475 0.475
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0448 0.475 0.8628
Loa Loa (eye worm) serotonin transporter b 0.0505 0.5506 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 4.77 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
-Log IC50 (binding) = 4.77 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
IC50 (binding) = 4.77 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
IC50 (binding) = 4.77 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
IC50 (binding) = 4.77 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme ChEMBL. 9435905
IC50 (binding) = 17 uM Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (7-38). ChEMBL. 3820219
IC50 (binding) = 17 uM Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (7-38). 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.