Detailed information for compound 461877

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.4 | Formula: C14H22N2O4S
  • H donors: 2 H acceptors: 3 LogP: 0.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCOC(C1)c1ccc(c(c1)NS(=O)(=O)C)O
  • InChi: 1S/C14H22N2O4S/c1-3-6-16-7-8-20-14(10-16)11-4-5-13(17)12(9-11)15-21(2,18)19/h4-5,9,14-15,17H,3,6-8,10H2,1-2H3
  • InChiKey: MELREJZXKJUUCJ-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 D3 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
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
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0026 0.0534 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0026 0.0534 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0026 0.0534 0.5
Toxoplasma gondii hypothetical protein 0.0026 0.0534 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0015 0.0015
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0026 0.0534 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0026 0.0534 0.5
Leishmania major hypothetical protein, conserved 0.0026 0.0534 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.0015 0.0181
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0026 0.0534 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0026 0.0534 0.5
Schistosoma mansoni NAD dehydrogenase 0.0026 0.0534 0.0534
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0026 0.0534 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0026 0.0534 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0026 0.0534 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0776 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0026 0.0534 0.5
Schistosoma mansoni d-amino acid oxidase 0.0313 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0962 0.0962
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0026 0.0534 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0962 0.0962
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0015 0.0015
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.0015 0.0181
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.0015 0.0181
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0015 0.0015
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0026 0.0534 0.6255
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0854 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0026 0.0534 0.5
Brugia malayi cDNA sequence BC016226 0.0026 0.0534 0.6255
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0026 0.0534 0.0534
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0026 0.0534 0.6255
Brugia malayi RE18450p 0.0026 0.0534 0.6255
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0026 0.0534 0.0534
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0026 0.0534 0.5
Schistosoma mansoni fad oxidoreductase 0.0026 0.0534 0.0534
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0854 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0313 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0534 0.0534
Schistosoma mansoni fad oxidoreductase 0.0026 0.0534 0.0534
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0026 0.0534 0.6255
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0026 0.0534 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0698 0.0698
Loa Loa (eye worm) hypothetical protein 0.0026 0.0534 0.0534
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0026 0.0534 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0854 0.0854
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0313 1 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0026 0.0534 0.5
Echinococcus multilocularis voltage gated potassium channel 0.001 0.0015 0.0181
Loa Loa (eye worm) hypothetical protein 0.0026 0.0534 0.0534
Echinococcus granulosus voltage gated potassium channel 0.001 0.0015 0.0181
Onchocerca volvulus Putative fad oxidoreductase 0.0026 0.0534 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0026 0.0534 0.6255
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0287 0.9139 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0026 0.0534 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0026 0.0534 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0026 0.0534 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0026 0.0534 0.6255
Leishmania major hypothetical protein, conserved 0.0026 0.0534 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0026 0.0534 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0026 0.0534 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0026 0.0534 0.0534
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0026 0.0534 0.6255
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0776 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0854 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 1000 nM Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation ChEMBL. 17976986
EC50 (functional) > 1000 nM Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation ChEMBL. 17976986

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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