Detailed information for compound 109300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.888 | Formula: C21H24ClN3O
  • H donors: 1 H acceptors: 1 LogP: 3.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN1CCN(CC1)C1CCc2c(NC1=O)cccc2
  • InChi: 1S/C21H24ClN3O/c22-18-8-5-16(6-9-18)15-24-11-13-25(14-12-24)20-10-7-17-3-1-2-4-19(17)23-21(20)26/h1-6,8-9,20H,7,10-15H2,(H,23,26)
  • InChiKey: XDOUPAPTLSROOR-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
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0304 0.847 1
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0171 0.3741 0.5
Plasmodium falciparum chorismate synthase 0.0347 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0304 0.847 1
Toxoplasma gondii chorismate synthase, putative 0.0347 1 0.5
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0171 0.3741 0.5
Brugia malayi Carboxylesterase family protein 0.0304 0.847 1
Echinococcus multilocularis acetylcholinesterase 0.0304 0.847 1
Brugia malayi Carboxylesterase family protein 0.0304 0.847 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0304 0.847 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0304 0.847 1
Echinococcus multilocularis acetylcholinesterase 0.0304 0.847 1
Echinococcus granulosus acetylcholinesterase 0.0304 0.847 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.847 1
Echinococcus granulosus carboxylesterase 5A 0.0304 0.847 1
Plasmodium vivax chorismate synthase 0.0347 1 0.5
Mycobacterium ulcerans chorismate synthase 0.0347 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0304 0.847 1
Echinococcus multilocularis carboxylesterase 5A 0.0304 0.847 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1000 nM Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement. ChEMBL. 10999484
Ki (binding) > 1000 nM Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement. ChEMBL. 10999484
Ki (binding) > 1000 nM Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement. ChEMBL. 10999484
Ki (binding) > 1000 nM Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement. ChEMBL. 10999484
Ki (binding) = 9591 nM Binding affinity at Alpha-1 adrenergic receptor in rat brain homogenates by [3H]- prazosin displacement. ChEMBL. 10999484

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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