Detailed information for compound 323206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.405 | Formula: C18H18FNOS
  • H donors: 1 H acceptors: 0 LogP: 4.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCC[C@H](c1ccccc1)Oc1c(F)ccc2c1ccs2
  • InChi: 1S/C18H18FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-18-14-10-12-22-17(14)8-7-15(18)19/h2-8,10,12,16,20H,9,11H2,1H3/t16-/m1/s1
  • InChiKey: JOTFHCCHLQSVEY-MRXNPFEDSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus fructose 16 bisphosphatase 1 0.031 0.2422 0.2421
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.109 1 1
Schistosoma mansoni tyrosine kinase 0.0235 0.1696 0.1696
Schistosoma mansoni peroxidasin 0.0061 0.0001 0.0001
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.109 1 1
Schistosoma mansoni tyrosine kinase 0.0238 0.1721 0.1721
Onchocerca volvulus 0.0891 0.8067 1
Schistosoma mansoni tyrosine kinase 0.0141 0.0784 0.0784
Brugia malayi fructose-1,6-bisphosphatase 0.031 0.2422 0.2422
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.109 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.031 0.2422 1
Echinococcus multilocularis 0.0137 0.0741 0.074
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.031 0.2422 0.2421
Echinococcus granulosus insulin receptor 0.0141 0.0784 0.0783
Brugia malayi Furin-like cysteine rich region family protein 0.0443 0.3711 0.3711
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.109 1 1
Brugia malayi Protein kinase domain containing protein 0.0141 0.0784 0.0784
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.109 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.031 0.2422 1
Echinococcus multilocularis insulin receptor 0.0141 0.0784 0.0783
Loa Loa (eye worm) hypothetical protein 0.109 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0443 0.3711 0.371
Schistosoma mansoni tyrosine kinase 0.0141 0.0784 0.0784
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.109 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.109 1 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.109 1 1
Brugia malayi Peroxidasin 0.0061 0.0001 0.0001
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0238 0.1721 0.172
Trypanosoma brucei fructose-1,6-bisphosphatase 0.031 0.2422 1
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.109 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.109 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.109 1 1
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.109 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0001 0.0001
Treponema pallidum phosphoenolpyruvate carboxykinase 0.109 1 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.031 0.2422 0.2422
Echinococcus multilocularis epidermal growth factor receptor 0.0238 0.1721 0.172
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.109 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.0061 0.0001 0.0001
Schistosoma mansoni tyrosine kinase 0.0443 0.3711 0.3711
Brugia malayi hypothetical protein 0.0391 0.3208 0.3208
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0891 0.8067 0.6021
Schistosoma mansoni tyrosine kinase 0.0238 0.1721 0.1721
Schistosoma mansoni tyrosine kinase 0.0235 0.1696 0.1696
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.109 1 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0238 0.1721 0.172
Leishmania major 0.031 0.2422 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0141 0.0784 0.0784
Loa Loa (eye worm) TK/EGFR protein kinase 0.0443 0.3711 0.3711
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.109 1 1
Schistosoma mansoni tyrosine kinase 0.0235 0.1696 0.1696
Toxoplasma gondii fructose-bisphospatase II 0.031 0.2422 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0141 0.0784 0.0783
Schistosoma mansoni fructose-16-bisphosphatase-related 0.031 0.2422 0.2422
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0891 0.8067 0.6021
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0141 0.0784 0.0783
Echinococcus multilocularis epidermal growth factor receptor 0.0443 0.3711 0.371
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.109 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -57 % Percent inhibition of dopamine reuptake was determined at 1 uM ChEMBL. 15454233
Ki (binding) = 0.4 nM Binding affinity for 5-hydroxytryptamine transporter ChEMBL. 15454233
Ki (binding) = 1.4 nM Binding affinity for Norepinephrine transporter ChEMBL. 15454233

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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