Detailed information for compound 46361

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.934 | Formula: C18H24ClN5OS
  • H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNc1nc(Cl)c(c(n1)N1CCN(CC1)C)SC
  • InChi: 1S/C18H24ClN5OS/c1-23-8-10-24(11-9-23)17-15(26-3)16(19)21-18(22-17)20-12-13-4-6-14(25-2)7-5-13/h4-7H,8-12H2,1-3H3,(H,20,21,22)
  • InChiKey: TXJNAWKLGORABF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine receptor 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0114 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0114 0 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Onchocerca volvulus 0.0114 0 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0219 1 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0219 1 0.5
Onchocerca volvulus 0.0114 0 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0144 0.2786 0.2786
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0219 1 0.5
Onchocerca volvulus 0.0114 0 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0219 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0219 1 0.5
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0219 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0144 0.2786 0.7917
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0144 0.2786 0.2786
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0151 0.3519 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0151 0.3519 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0219 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0219 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0219 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0219 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0219 1 0.5
Onchocerca volvulus 0.0114 0 0.5
Onchocerca volvulus 0.0114 0 0.5
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0219 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0219 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0219 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0219 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0219 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0144 0.2786 0.7917
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0219 1 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0219 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.2786 0.7917
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0219 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0219 1 1
Onchocerca volvulus 0.0114 0 0.5
Onchocerca volvulus 0.0114 0 0.5
Onchocerca volvulus 0.0114 0 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0219 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0219 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0114 0 0.5
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0219 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM In vitro ability to displace [3H]-spiroperidol from rat dopamine receptor ChEMBL. 7154006
Ki (binding) = 16 nM In vitro ability to displace [3H]-spiroperidol from rat dopamine receptor ChEMBL. 7154006

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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