Detailed information for compound 25370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.459 | Formula: C18H24N2O4S
  • H donors: 1 H acceptors: 2 LogP: 1.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1c1ccc([nH]1)CN1CCOCC1)S(=O)(=O)CC
  • InChi: 1S/C18H24N2O4S/c1-3-25(21,22)15-5-7-18(23-2)16(12-15)17-6-4-14(19-17)13-20-8-10-24-11-9-20/h4-7,12,19H,3,8-11,13H2,1-2H3
  • InChiKey: YNJUKWRUPNSFLS-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
Plasmodium vivax P-type ATPase4, putative 0.014 0.0603 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.1038 1 1
Leishmania major calcium motive p-type ATPase, putative 0.014 0.0603 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0791 0.7418 0.7291
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0089 0.0071 0.0238
Schistosoma mansoni transmemberane protein 0.1038 1 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.014 0.0603 0.5
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0127 0.0468 0.7755
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0317 0.2456 0.2402
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.014 0.0603 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2128 0.2072
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.1038 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0127 0.0468 0.7455
Loa Loa (eye worm) hypothetical protein 0.1038 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.1038 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0127 0.0468 0.7755
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0791 0.7418 0.7291
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.014 0.0603 0.0142
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.014 0.0603 0.0142
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0317 0.2456 0.822
Echinococcus multilocularis nervana 2 0.1038 1 1
Onchocerca volvulus 0.1038 1 1
Plasmodium vivax calcium-transporting ATPase, putative 0.014 0.0603 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0127 0.0468 0.7455
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0127 0.0468 0.7455
Echinococcus granulosus nervana 2 0.1038 1 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.014 0.0603 0.0142
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0127 0.0468 0.7455
Echinococcus multilocularis calcium transporting atpase 0.014 0.0603 0.0142
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.014 0.0603 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0127 0.0468 0.7755
Loa Loa (eye worm) hypothetical protein 0.0228 0.1526 0.1465
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0368 0.2988 0.2937
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.1038 1 1
Plasmodium falciparum calcium-transporting ATPase 0.014 0.0603 0.5
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0368 0.2988 1
Echinococcus multilocularis nervana 2 0.1038 1 1
Echinococcus multilocularis nervana 2 0.0791 0.7418 0.7291
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.014 0.0603 0.0142
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.014 0.0603 0.0142
Echinococcus multilocularis nervana 2 0.0791 0.7418 0.7291
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0791 0.7418 0.7291
Leishmania major calcium-transporting ATPase, putative 0.014 0.0603 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.014 0.0603 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.014 0.0603 0.2018
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0355 0.2852 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.1038 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.014 0.0603 0.0142
Onchocerca volvulus 0.0791 0.7418 0.6387
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.1038 1 1
Echinococcus granulosus calcium transporting atpase 0.014 0.0603 0.0142
Leishmania major P-type ATPase, putative 0.014 0.0603 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.014 0.0603 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0304 0.2321 0.5
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.014 0.0603 0.0142
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0368 0.2988 0.2644
Echinococcus granulosus calcium transporting ATPase type 2C member 0.014 0.0603 0.0142
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0368 0.2988 0.2644
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.014 0.0603 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.014 0.0603 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.0468 0.0399
Echinococcus granulosus nervana 2 0.0791 0.7418 0.7291
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.1038 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0127 0.0468 0.7455
Brugia malayi Na,K-ATPase alpha subunit 0.0368 0.2988 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0368 0.2988 0.2644
Echinococcus granulosus nervana 2 0.0791 0.7418 0.7291
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.014 0.0603 0.0142
Loa Loa (eye worm) hypothetical protein 0.0246 0.1718 0.1658
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.014 0.0603 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.014 0.0603 0.0142
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.014 0.0603 0.0142
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.014 0.0603 0.0142
Brugia malayi Membrane calcium atpase protein 3 0.014 0.0603 0.2018
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.014 0.0603 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0127 0.0468 0.7455
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0368 0.2988 0.2644
Echinococcus granulosus nervana 2 0.1038 1 1
Loa Loa (eye worm) hypothetical protein 0.1038 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0791 0.7418 0.7291
Toxoplasma gondii P-type ATPase4, putative 0.014 0.0603 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.014 0.0603 1
Loa Loa (eye worm) hypothetical protein 0.0368 0.2988 0.2937
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.014 0.0603 0.0142

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.1 Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. No reference
Ki (binding) = -5.5 Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. No reference
Log Ki (binding) = 5.5 Binding affinity towards human Dopamine receptor D2 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. No reference
Log Ki (binding) = 6.1 Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]-iodosulpride displacement. ChEMBL. No reference
Selectivity (binding) = 4 Selectivity at D3 compared to D2 receptors. 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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