Detailed information for compound 178271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.249 | Formula: C16H21Cl2NO2
  • H donors: 0 H acceptors: 1 LogP: 3.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCCN1CC[C@@H](C(C1)C(=O)OC)c1ccc(cc1)Cl
  • InChi: 1S/C16H21Cl2NO2/c1-21-16(20)15-11-19(9-2-8-17)10-7-14(15)12-3-5-13(18)6-4-12/h3-6,14-15H,2,7-11H2,1H3/t14-,15?/m1/s1
  • InChiKey: YYQZHLREDDREEU-GICMACPYSA-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
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin 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
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus 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 noradrenaline 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus serotonin 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Treponema pallidum sodium- and chloride- dependent transporter 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
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 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 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

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0278 0.0036
Brugia malayi valosin containing protein 0.0069 0.106 0.0837
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 1 0.5
Toxoplasma gondii cell division protein CDC48CY 0.0118 0.3013 1
Trypanosoma brucei Valosin-containing protein 0.0112 0.277 0.5
Loa Loa (eye worm) vesicle-fusing ATPase 0.0069 0.106 0.0837
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0278 0.0036
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Mycobacterium tuberculosis Putative conserved ATPase 0.007 0.1116 0.5
Giardia lamblia AAA family ATPase 0.007 0.1116 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0112 0.277 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0112 0.277 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0278 0.0036
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0278 0.0036
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0278 0.0036
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.0278 0.0036
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0112 0.277 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0278 0.0036
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0112 0.277 0.5
Onchocerca volvulus 0.0292 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.0278 0.0036
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0278 0.0036
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0278 0.0036
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0278 0.0036
Plasmodium vivax amine transporter, putative 0.005 0.0278 0.1003
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0118 0.3013 0.2813
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0278 0.0036
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0278 0.0036
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0278 0.0036
Loa Loa (eye worm) hypothetical protein 0.0069 0.106 0.0837
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0278 0.0036
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0112 0.277 0.2589
Loa Loa (eye worm) serotonin transporter b 0.0292 1 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0118 0.3013 0.2839
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0278 0.0036
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0118 0.3013 0.2839
Loa Loa (eye worm) norepinephrine transporter 0.0292 1 1
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.007 0.1116 0.3066
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0278 0.0036
Entamoeba histolytica cdc48-like protein, putative 0.0112 0.277 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0278 0.0036
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Brugia malayi vesicle-fusing ATPase 0.0069 0.106 0.0837
Trypanosoma cruzi Valosin-containing protein, putative 0.0112 0.277 0.5
Mycobacterium ulcerans ATPase 0.007 0.1116 0.5
Brugia malayi hypothetical protein 0.005 0.0278 0.0036
Loa Loa (eye worm) hypothetical protein 0.005 0.0278 0.0036
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.0278 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.0278 0.0036
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.0278 0.0036
Toxoplasma gondii cell division protein CDC48AP 0.007 0.1116 0.3066
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0118 0.3013 0.2813
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0278 0.0036
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0118 0.3013 0.5
Echinococcus multilocularis serotonin transporter 0.0292 1 1
Plasmodium vivax hypothetical protein, conserved 0.005 0.0278 0.1003
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0278 0.0036
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 1 1
Echinococcus granulosus serotonin transporter 0.0292 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 441 nM Inhibition of high affinity uptake of [3H]-NE by norepinephrine transporter in nerve endings obtained from rat brain. ChEMBL. 12109901
Ki (binding) = 441 nM Inhibition of high affinity uptake of [3H]-NE by norepinephrine transporter in nerve endings obtained from rat brain. ChEMBL. 12109901
Ki (binding) = 3150 nM Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain. ChEMBL. 12109901
Ki (binding) = 3150 nM Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain. ChEMBL. 12109901
Ki (binding) > 10000 nM Inhibition of high affinity uptake of [3H]-5-HT by serotonin transporter in nerve endings obtained from rat brain. ChEMBL. 12109901
Ki (binding) > 10000 nM Inhibition of high affinity uptake of [3H]-5-HT by serotonin transporter in nerve endings obtained from rat brain. ChEMBL. 12109901
Ratio (binding) < 0.04 Ratio of Ki at norepinephrine transporter and Ki at 5-HT transporter. ChEMBL. 12109901
Ratio (binding) = 0.14 Ratio of Ki at norepinephrine transporter and Ki at dopamine transporter. ChEMBL. 12109901
Ratio (binding) > 3.17 Ratio of Ki at 5-HT transporter and Ki at dopamine transporter. ChEMBL. 12109901

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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