Detailed information for compound 207477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.838 | Formula: C16H18ClNO2S
  • H donors: 0 H acceptors: 1 LogP: 3.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1C2CCC3N2C/C(=C\c2ccc(s2)Cl)/C1C3
  • InChi: 1S/C16H18ClNO2S/c1-20-16(19)15-12-7-10-2-4-13(15)18(10)8-9(12)6-11-3-5-14(17)21-11/h3,5-6,10,12-13,15H,2,4,7-8H2,1H3/b9-6+
  • InChiKey: IFGRWMDBOYKXDU-RMKNXTFCSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Norepinephrine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase 0.0268 0.7668 0.7668
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0268 0.7668 0.5
Giardia lamblia Aldose reductase 0.0268 0.7668 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Loa Loa (eye worm) serotonin transporter b 0.0292 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase 0.0268 0.7668 0.7668
Echinococcus multilocularis serotonin transporter 0.0292 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Echinococcus multilocularis aldo keto reductase 0.0268 0.7668 0.7668
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Trypanosoma cruzi aldo-keto reductase 0.0268 0.7668 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 1 1
Entamoeba histolytica aldose reductase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Leishmania major prostaglandin f synthase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis aldo/keto reductase, putative 0.0268 0.7668 0.5
Echinococcus granulosus serotonin transporter 0.0292 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0268 0.7668 0.5
Giardia lamblia Aldose reductase 0.0268 0.7668 0.5
Leishmania major aldo-keto reductase-like protein 0.0268 0.7668 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0268 0.7668 0.5
Entamoeba histolytica aldose reductase, putative 0.0268 0.7668 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0268 0.7668 0.5
Echinococcus granulosus aldo keto reductase 0.0268 0.7668 0.7668
Trypanosoma brucei prostaglandin f synthase 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Echinococcus multilocularis aldo keto reductase 0.0268 0.7668 0.7668
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0268 0.7668 0.5
Toxoplasma gondii aldose reductase, putative 0.0268 0.7668 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0268 0.7668 0.5
Onchocerca volvulus 0.0292 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis aldo/keto reductase, putative 0.0268 0.7668 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Echinococcus granulosus aldo keto reductase 0.0268 0.7668 0.7668
Echinococcus granulosus hypothetical protein 0.0268 0.7668 0.7668
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0268 0.7668 1
Loa Loa (eye worm) norepinephrine transporter 0.0292 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Mycobacterium ulcerans oxidoreductase 0.0268 0.7668 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0268 0.7668 0.7668
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0268 0.7668 0.5
Echinococcus granulosus aldo keto reductase 0.0268 0.7668 0.7668
Entamoeba histolytica aldose reductase, putative 0.0268 0.7668 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 3.29 Calculated partition coefficient (clogP) ChEMBL. 14505672
cLogP (ADMET) = 3.72 CLogP value of the compound was evaluated using http://esc.syrres.com/interkow/kowdemo.htm. ChEMBL. 14505672
Ki (binding) = 9.7 nM Ability to inhibit reuptake of norepinephrine ([3H]-NE) at norepinephrine transporter of rat parietal/occipital region ChEMBL. 14505672
Ki (binding) = 9.7 nM Ability to inhibit reuptake of norepinephrine ([3H]-NE) at norepinephrine transporter of rat parietal/occipital region ChEMBL. 14505672
Ki (binding) = 53 nM Ability to inhibit reuptake of serotonin ([3H]-5-HT) at serotonin transporter of rat midbrian ChEMBL. 14505672
Ki (binding) = 53 nM Ability to inhibit reuptake of serotonin ([3H]-5-HT) at serotonin transporter of rat midbrian ChEMBL. 14505672
Ki (binding) = 130 nM Ability to inhibit reuptake of dopamine ([3H]-DA) at dopamine transporter of rat striatum ChEMBL. 14505672
Ki (binding) = 130 nM Ability to inhibit reuptake of dopamine ([3H]-DA) at dopamine transporter of rat striatum ChEMBL. 14505672
Ratio (functional) = 0.07 Inhibition of reuptake of norepinephrine compared to dopamine. ChEMBL. 14505672
Ratio (functional) = 0.18 Inhibition of reuptake of norepinephrine compared to serotonin. ChEMBL. 14505672
Ratio (functional) = 0.41 Inhibition of reuptake of serotonin compared to dopamine. ChEMBL. 14505672

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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