Detailed information for compound 173843

Basic information

Technical information
  • TDR Targets ID: 173843
  • Name: 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]- 1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
  • MW: 385.887 | Formula: C21H24ClN3O2
  • H donors: 0 H acceptors: 1 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCOc2c1cccc2
  • InChi: 1S/C21H24ClN3O2/c22-18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)16-21(26)25-13-14-27-20-4-2-1-3-19(20)25/h1-8H,9-16H2
  • InChiKey: GFOKGPPIAVDUEO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
  • 2-[4-(4-chlorobenzyl)piperazino]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
  • 2-[4-(4-chlorobenzyl)piperazin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 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
Trypanosoma cruzi Serine/threonine-protein kinase NEK16, putative 0.2053 1 1
Leishmania major protein kinase, putative 0.2053 1 0.5
Trypanosoma cruzi NIMA-related kinase, putative 0.2053 1 1
Plasmodium vivax serine/threonine-protein kinase NEK4, putative 0.2053 1 0.5
Plasmodium falciparum NIMA related kinase 4 0.2053 1 0.5
Toxoplasma gondii NEK kinase 0.2053 1 0.5
Leishmania major serine/threonine-protein kinase, putative 0.2053 1 0.5
Echinococcus multilocularis serine:threonine protein kinase Nek1 0.2001 0 0.5
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.2053 1 1
Trichomonas vaginalis CAMK family protein kinase 0.2053 1 0.5
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.2053 1 1
Trichomonas vaginalis CAMK family protein kinase 0.2053 1 0.5
Echinococcus granulosus serine:threonine protein kinase Nek1 0.2001 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2053 1 0.5
Trypanosoma brucei NIMA-related protein kinase 0.2053 1 0.5
Trypanosoma brucei Serine/threonine-protein kinase NEK16, putative 0.2053 1 0.5
Trypanosoma brucei Serine/threonine-protein kinase NEK11, putative 0.2053 1 0.5
Plasmodium falciparum NIMA related kinase 2 0.2053 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.2053 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.2053 1 0.5
Toxoplasma gondii NEK kinase 0.2053 1 0.5
Giardia lamblia Kinase, NEK 0.2053 1 0.5
Plasmodium vivax serine/threonine-protein kinase Nek1, putative 0.2053 1 0.5
Leishmania major protein kinase, putative,serine/threonine-protein kinase Nek1, putative 0.2053 1 0.5
Toxoplasma gondii NEK kinase 0.2053 1 0.5
Trichomonas vaginalis STE family protein kinase 0.2053 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 429 nM Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 429 nM Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 2610 nM Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 2610 nM Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand ChEMBL. 12372512

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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