Detailed information for compound 287994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.455 | Formula: C22H27NO2
  • H donors: 0 H acceptors: 0 LogP: 4.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1CC2N(C1C[C@H](C2)OC(c1ccccc1)c1ccccc1)C
  • InChi: 1S/C22H27NO2/c1-23-18-13-19(15-20(23)21(14-18)24-2)25-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18?,19-,20?,21-/m0/s1
  • InChiKey: ODOVOZRQRRUTGF-MAHYXTOZSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Onchocerca volvulus 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
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
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
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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
Loa Loa (eye worm) norepinephrine 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
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
Treponema pallidum sodium- and chloride- dependent transporter 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 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
Onchocerca volvulus Transmembrane protein 120 homolog Dopamine transporter   619 aa 578 aa 32.9 %
Onchocerca volvulus Dopamine transporter   619 aa 612 aa 23.5 %
Plasmodium vivax hypothetical protein, conserved Dopamine transporter   619 aa 657 aa 20.1 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Dopamine transporter   619 aa 557 aa 23.9 %
Brugia malayi Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 33.4 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Dopamine transporter   619 aa 599 aa 44.2 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Dopamine transporter   619 aa 551 aa 39.9 %
Echinococcus multilocularis sodium and chloride dependent glycine Dopamine transporter   619 aa 599 aa 41.9 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 588 aa 40.3 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Dopamine transporter   619 aa 509 aa 40.1 %
Echinococcus granulosus sodium and chloride dependent glycine Dopamine transporter   619 aa 594 aa 41.4 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Dopamine transporter   619 aa 522 aa 36.0 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 558 aa 41.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 636 aa 31.8 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 32.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.1493 0.1563
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.1621 1
Brugia malayi Glutamate receptor 2 precursor 0.0085 0.0718 0.2143
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.1119 0.1119
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.1119 0.563
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0044 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0084 0.0691 0.1012
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0109 0.1474 0.1474
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0131 0.2165 0.2165
Loa Loa (eye worm) serotonin transporter b 0.0109 0.1493 0.8888
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0109 0.1474 0.1474
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0044 0.0044
Schistosoma mansoni ATP-binding cassette transporter 0.0085 0.0718 0.0727
Loa Loa (eye worm) hypothetical protein 0.0109 0.1493 0.8888
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0084 0.0691 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.1119 0.563
Schistosoma mansoni glutamate receptor AMPA 0.0085 0.0718 0.0727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1119 0.116
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0085 0.0718 0.0718
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0044 0.5
Echinococcus granulosus geminin 0.0193 0.416 0.416
Schistosoma mansoni hypothetical protein 0.0078 0.0472 0.0462
Loa Loa (eye worm) hypothetical protein 0.0109 0.1493 0.8888
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.1621 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.1493 0.8888
Echinococcus granulosus serotonin transporter 0.0109 0.1493 0.1493
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.1493 0.1563
Brugia malayi Glutamate receptor 1 precursor 0.0085 0.0718 0.2143
Loa Loa (eye worm) glutamate receptor 2 0.0085 0.0718 0.2143
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.1621 1
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.1493 0.8888
Loa Loa (eye worm) hypothetical protein 0.0109 0.1493 0.8888
Schistosoma mansoni glutamate receptor kainate 0.0085 0.0718 0.0727
Echinococcus granulosus glutamate NMDA receptor subunit 0.0085 0.0718 0.0718
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.1119 0.1119
Echinococcus multilocularis glutamate receptor 2 0.0109 0.1474 0.1474
Echinococcus multilocularis geminin 0.0193 0.416 0.416
Schistosoma mansoni hypothetical protein 0.0193 0.416 0.4442
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0109 0.1474 0.1474
Schistosoma mansoni glutamate receptor NMDA 0.0085 0.0718 0.0727
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0109 0.1474 0.1474
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1119 0.116
Echinococcus multilocularis serotonin transporter 0.0109 0.1493 0.1493
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0264 0.6434 1
Schistosoma mansoni hypothetical protein 0.0193 0.416 0.4442
Echinococcus multilocularis nmda type glutamate receptor 0.0269 0.6582 0.6582
Echinococcus granulosus nmda type glutamate receptor 0.0269 0.6582 0.6582
Schistosoma mansoni glutamate receptor NMDA 0.0354 0.9309 1
Echinococcus granulosus glutamate receptor NMDA 0.0245 0.5826 0.5826
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0109 0.1474 0.1474
Echinococcus multilocularis nmda type glutamate receptor 0.0376 1 1
Schistosoma mansoni glutamate receptor kainate 0.0085 0.0718 0.0727
Echinococcus granulosus glutamate receptor 2 0.0109 0.1474 0.1474
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0109 0.1474 0.1474
Chlamydia trachomatis glutamine binding protein 0.0084 0.0691 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.1621 1
Echinococcus multilocularis glutamate receptor NMDA 0.0245 0.5826 0.5826
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0109 0.1474 0.1474
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.1493 0.8888
Schistosoma mansoni glutamate receptor kainate 0.0085 0.0718 0.0727
Loa Loa (eye worm) glutamate receptor 1 0.0085 0.0718 0.2143
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0109 0.1474 0.1474
Echinococcus multilocularis glutamate receptor 2 0.0085 0.0718 0.0718
Onchocerca volvulus 0.0109 0.1493 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.1119 0.1119
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1119 0.116
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.1493 1
Schistosoma mansoni glutamate receptor AMPA 0.0085 0.0718 0.0727
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0084 0.0691 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.1119 0.1119
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0044 0.0044

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 650 nM Ability of the compound to inhibit binding of [3H]-WIN- 35,428 to dopamine transporter in rat caudate putamen ChEMBL. 11277529
IC50 (binding) = 650 nM Ability of the compound to inhibit binding of [3H]-WIN- 35,428 to dopamine transporter in rat caudate putamen ChEMBL. 11277529
IC50 (functional) = 2280 nM Ability of the compound to inhibit high-affinity uptake of [3H]-DA into striatal nerve endings(synaptosomes) ChEMBL. 11277529
IC50 (binding) > 100 uM Ability of the compound to inhibit binding of [3H]-paroxetine to Serotonin transporter in rat caudate putamen ChEMBL. 11277529
IC50 (binding) > 100 uM Ability of the compound to inhibit binding of [3H]-paroxetine to Serotonin transporter in rat caudate putamen ChEMBL. 11277529

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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