Detailed information for compound 66148

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.996 | Formula: C28H30ClNO2
  • H donors: 0 H acceptors: 1 LogP: 6.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(C(C1)C(=O)OCCC(c1ccccc1)c1ccccc1)c1ccc(cc1)Cl
  • InChi: 1S/C28H30ClNO2/c1-30-18-16-26(23-12-14-24(29)15-13-23)27(20-30)28(31)32-19-17-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25-27H,16-20H2,1H3
  • InChiKey: QZJCKWFHBYEESM-UHFFFAOYSA-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 Norepinephrine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Treponema pallidum sodium- and chloride- dependent transporter 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 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
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative 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
Loa Loa (eye worm) hypothetical protein 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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) 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) norepinephrine 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 granulosus serotonin 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
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 %
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 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
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 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nAChR subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Echinococcus granulosus serotonin transporter 0.0292 1 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0058 0.0354 0.0354
Plasmodium vivax hypothetical protein, conserved 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0058 0.0354 0.0354
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0058 0.0354 0.0354
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0058 0.0354 0.0354
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Echinococcus granulosus glycine receptor subunit alpha 1 0.0058 0.0354 0.0354
Brugia malayi Cation transporter family protein 0.0058 0.0354 0.0354
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0058 0.0354 0.0354
Onchocerca volvulus 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Brugia malayi Cation transporter family protein 0.0058 0.0354 0.0354
Echinococcus multilocularis nAChR subunit 0.0058 0.0354 0.0354
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Onchocerca volvulus 0.0058 0.0354 0.0354
Echinococcus multilocularis glycine receptor subunit beta 0.0058 0.0354 0.0354
Echinococcus granulosus glycine receptor subunit alpha 1 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) LGC-31 protein 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Echinococcus granulosus glycine receptor subunit beta 0.0058 0.0354 0.0354
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 1 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0058 0.0354 0.0354
Brugia malayi Cation transporter family protein 0.0058 0.0354 0.0354
Onchocerca volvulus 0.0058 0.0354 0.0354
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0058 0.0354 0.0354
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0058 0.0354 0.0354
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0 0.5
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Plasmodium falciparum amino acid transporter, putative 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) serotonin transporter b 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.0058 0.0354 0.0354
Leishmania major pteridine reductase 1 0.0283 0.962 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0058 0.0354 0.0354
Echinococcus granulosus glycine receptor subunit beta 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0058 0.0354 0.0354
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0058 0.0354 0.0354
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0058 0.0354 0.0354
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0058 0.0354 0.0354
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0058 0.0354 0.0354
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 1 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0058 0.0354 0.0354
Toxoplasma gondii hypothetical protein 0.005 0 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0058 0.0354 0.0354
Toxoplasma gondii hypothetical protein 0.005 0 0.5
Plasmodium falciparum transporter, putative 0.005 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Onchocerca volvulus 0.0058 0.0354 0.0354
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0058 0.0354 0.0354
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Onchocerca volvulus 0.0058 0.0354 0.0354
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0058 0.0354 0.0354
Schistosoma mansoni nAChR subunit 0.0058 0.0354 0.0354
Echinococcus multilocularis glycine receptor subunit beta 0.0058 0.0354 0.0354
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0058 0.0354 0.0354
Loa Loa (eye worm) ACC-1 protein 0.0058 0.0354 0.0354
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0058 0.0354 0.0354
Onchocerca volvulus Putative nachr subunit 0.0058 0.0354 0.0354
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0058 0.0354 0.0354
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0058 0.0354 0.0354
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0058 0.0354 0.0354
Plasmodium vivax amine transporter, putative 0.005 0 0.5
Echinococcus multilocularis serotonin transporter 0.0292 1 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0058 0.0354 0.0354
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0058 0.0354 0.0354
Onchocerca volvulus 0.0058 0.0354 0.0354
Echinococcus granulosus glycine receptor subunit alpha 1 0.0058 0.0354 0.0354
Onchocerca volvulus 0.0058 0.0354 0.0354
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0058 0.0354 0.0354
Trypanosoma brucei pteridine reductase 1 0.0283 0.962 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0058 0.0354 0.0354

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 420 nM Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane. ChEMBL. 10937724
Ki (binding) = 420 nM Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane. ChEMBL. 10937724
Ki (binding) = 1160 nM Inhibition of [3H]-DA binding to dopamine transporter of rat brain syntaptosomes ChEMBL. 10937724
Ki (binding) = 1160 nM Inhibition of [3H]-DA binding to dopamine transporter of rat brain syntaptosomes ChEMBL. 10937724
Ki (binding) = 2590 nM Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain syntaptosomes ChEMBL. 10937724
Ki (binding) = 2590 nM Inhibition of [3H]-5-HT binding to serotonin transporter of rat brain syntaptosomes ChEMBL. 10937724
Ki (binding) = 3140 nM Inhibition of [3H]-NE binding to norepinephrine transporter of rat brain syntaptosomes ChEMBL. 10937724
Ki (binding) = 3140 nM Inhibition of [3H]-NE binding to norepinephrine transporter of rat brain syntaptosomes ChEMBL. 10937724
Ratio (binding) = 2.2 Relative affinity for serotonin and dopamine transporters ChEMBL. 10937724

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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