Detailed information for compound 221618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.424 | Formula: C19H27NO
  • H donors: 1 H acceptors: 1 LogP: 3.77 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CCCC[C@@H]1N1C2CCC1CC(C2)c1ccccc1
  • InChi: 1S/C19H27NO/c21-19-9-5-4-8-18(19)20-16-10-11-17(20)13-15(12-16)14-6-2-1-3-7-14/h1-3,6-7,15-19,21H,4-5,8-13H2/t15?,16?,17?,18-,19-/m0/s1
  • InChiKey: LITALOXXZWFTOC-QKBRSHRXSA-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
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus 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
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) norepinephrine transporter 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
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
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
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum Sodium-dependent dopamine 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 japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi Sodium:neurotransmitter symporter family protein 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 Serotonin transporter   630 aa 582 aa 35.2 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Echinococcus granulosus survival motor neuron protein 1 0.0181 0.2625 0.6406
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0072 0.0797 0.3304
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0109 0.1422 0.5893
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0031 0.0109 0.0059
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.0096
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0031 0.0109 0.5
Brugia malayi hypothetical protein 0.0181 0.2625 0.3678
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.0084
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0031 0.0109 0.0146
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.407 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.2625 0.3685
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0168 0.2413 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Mycobacterium ulcerans hypothetical protein 0.0054 0.0502 0.208
Schistosoma mansoni sodium-dependent amino acid transporter 0.0031 0.0109 0.0146
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.5
Loa Loa (eye worm) ILVBL protein 0.0102 0.1299 0.1794
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0224 0.3342 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 0.2652 0.6472
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0096 0.1205 0.1074
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0031 0.0109 0.0146
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0031 0.0109 0.0084
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0168 0.2413 0.3375
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.005 0.0012
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0096 0.1205 0.4994
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.407 0.5746
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0.2652 0.7936
Toxoplasma gondii hypothetical protein 0.0031 0.0109 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.2652 0.3723
Schistosoma mansoni sodium/chloride dependent transporter 0.0031 0.0109 0.0146
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.407 1
Echinococcus multilocularis muscleblind protein 0.0152 0.2144 0.2104
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Loa Loa (eye worm) hypothetical protein 0.0182 0.2652 0.3723
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Echinococcus granulosus muscleblind protein 0.0152 0.2144 0.5209
Brugia malayi Muscleblind-like protein 0.0152 0.2144 0.2991
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.407 0.5741
Echinococcus multilocularis sodium and chloride dependent glycine 0.0031 0.0109 0.0059
Schistosoma mansoni acetolactate synthase 0.0144 0.2003 0.4857
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.407 0.404
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0031 0.0109 0.0059
Onchocerca volvulus 0.0031 0.0109 0.0146
Echinococcus multilocularis muscleblind protein 1 0.0152 0.2144 0.2104
Schistosoma mansoni survival motor neuron protein 0.0037 0.0208 0.0393
Echinococcus granulosus serotonin transporter 0.0182 0.2652 0.6472
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Loa Loa (eye worm) hypothetical protein 0.0152 0.2144 0.2999
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0168 0.2413 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0109 0.1422 0.5731
Mycobacterium ulcerans acetolactate synthase 0.0096 0.1205 0.4994
Loa Loa (eye worm) hypothetical protein 0.0152 0.2144 0.2999
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Loa Loa (eye worm) serotonin transporter b 0.0182 0.2652 0.3723
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0031 0.0109 0.0146
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.7051 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0109 0.0096
Toxoplasma gondii hypothetical protein 0.0031 0.0109 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0224 0.3342 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.7051 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0031 0.0109 0.0146
Onchocerca volvulus 0.0031 0.0109 0.0146
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0182 0.2652 0.3716
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.0084
Schistosoma mansoni hypothetical protein 0.0037 0.0208 0.0393
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 0.2652 0.6472
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.003 0.0091 0.0378
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.2652 0.3723
Brugia malayi hypothetical protein 0.0031 0.0109 0.0084
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.407 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0031 0.0109 0.0059
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0168 0.2413 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.005 0.0012
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.7051 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0031 0.0109 0.0146
Plasmodium falciparum acyl-CoA synthetase 0.0096 0.1205 1
Schistosoma mansoni hypothetical protein 0.0053 0.0474 0.1053
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.0096
Plasmodium vivax acyl-CoA synthetase, putative 0.0096 0.1205 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.2652 0.3723
Loa Loa (eye worm) hypothetical protein 0.0227 0.3403 0.4795
Echinococcus granulosus sodium and chloride dependent glycine 0.0031 0.0109 0.0146
Mycobacterium ulcerans hypothetical protein 0.0168 0.2413 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0168 0.2413 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.2652 0.3723
Loa Loa (eye worm) intermediate filament protein 0.0027 0.005 0.0012
Onchocerca volvulus 0.0037 0.0208 0.0393
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0109 0.0084
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0096 0.1205 0.4994
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.7051 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.7051 1
Onchocerca volvulus 0.0031 0.0109 0.0146
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0096 0.1208 0.1664
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0037 0.0208 0.0226
Echinococcus multilocularis sodium and chloride dependent glycine 0.0031 0.0109 0.0059
Echinococcus granulosus sodium and chloride dependent glycine 0.0031 0.0109 0.0146
Echinococcus multilocularis serotonin transporter 0.0182 0.2652 0.2615
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0109 0.1422 0.5893
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0168 0.2413 1
Echinococcus multilocularis survival motor neuron protein 1 0.0181 0.2625 0.2588
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0224 0.3342 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0031 0.0109 0.0146
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0224 0.3342 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0168 0.2413 1
Schistosoma mansoni acetolactate synthase 0.0144 0.2003 0.4857
Giardia lamblia Fructose-bisphosphate aldolase 0.0224 0.3342 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0031 0.0109 0.0146
Onchocerca volvulus 0.0182 0.2652 0.6472

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.5 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Ki (binding) = 8.5 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Ki (binding) = 118 nM Sigma 2 binding assay was done rat liver membrane,by labelling the binding site with [3H]-DTG (DuPont-NEN) in the presence of [3H]-(+)-pentazocine (100 nM) ChEMBL. 9397171
Ki (binding) = 380 nM Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine ChEMBL. 9397171
Ki (binding) = 380 nM Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine ChEMBL. 9397171
Ki (binding) = 2813 nM Binding affinity of the compound for dopamine transporter was determined in rat striatal membrane ChEMBL. 9397171
Ki (binding) = 2813 nM Binding affinity of the compound for dopamine transporter was determined in rat striatal membrane ChEMBL. 9397171
Ki (binding) = 3422 nM Binding affinity of the compound for serotonin transporter was determined in rat cortical membrane ChEMBL. 9397171
Ki (binding) = 3422 nM Binding affinity of the compound for serotonin transporter was determined in rat cortical membrane ChEMBL. 9397171
Ki (binding) > 38000 nM In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [125I]-NCQ298 displacement. ChEMBL. 9397171

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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