Detailed information for compound 186727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.99 | Formula: C23H27ClN2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.31 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1ccc(cc1)Cl)Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC
  • InChi: 1S/C23H27ClN2O3S/c1-4-26(15-17-6-8-18(24)9-7-17)16-19-10-12-22(25-19)21-14-20(30(27,28)5-2)11-13-23(21)29-3/h6-14,25H,4-5,15-16H2,1-3H3
  • InChiKey: NVCMKCBLQDUADQ-UHFFFAOYSA-N  


Substructure search Similarity search

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 D2 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D3 Starlite/ChEMBL No 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
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis proteasome (prosome, macropain) 0.024 0.5 0.5
Plasmodium falciparum proteasome subunit beta type-5 0.024 0.5 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.024 0.5 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.024 0.5 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.024 0.5 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.024 0.5 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.024 0.5 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.024 0.5 0.5
Echinococcus granulosus proteasome prosome macropain 0.024 0.5 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.024 0.5 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.024 0.5 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.024 0.5 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.024 0.5 0.5
Giardia lamblia Proteasome subunit beta type 5 precursor 0.024 0.5 0.5
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.024 0.5 0.5
Mycobacterium ulcerans proteasome PrcB 0.024 0.5 0.5
Leishmania major proteasome beta 5 subunit, putative 0.024 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -9.4 Binding affinity, displacement of [125I]-iodosulpride from human Dopamine receptor D3 expressed in CHO cells ChEMBL. No reference
Ki (binding) = -9 Binding affinity, displacement of [125I]-iodosulpride from human Dopamine receptor D2 expressed in CHO cells ChEMBL. No reference
Log Ki (binding) = 9 Binding affinity, displacement of [125I]-iodosulpride from human Dopamine receptor D2 expressed in CHO cells ChEMBL. No reference
Log Ki (binding) = 9.4 Binding affinity, displacement of [125I]-iodosulpride from human Dopamine receptor D3 expressed in CHO cells ChEMBL. No reference
Ratio (binding) = 3 Ratio of D3 receptor to the D2 receptor ChEMBL. No reference

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

No literature references available for this target.

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