Detailed information for compound 322619

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.409 | Formula: C26H28BrNO4
  • H donors: 0 H acceptors: 1 LogP: 5.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@]2(c3c1c1OCOc1cc3)CC[C@@H](CC2)N1CCC(CC1)Cc1ccccc1Br
  • InChi: 1S/C26H28BrNO4/c27-21-4-2-1-3-18(21)15-17-9-13-28(14-10-17)19-7-11-26(12-8-19)20-5-6-22-24(31-16-30-22)23(20)25(29)32-26/h1-6,17,19H,7-16H2/t19-,26+
  • InChiKey: XLMUYICZZQBKDT-VLZXCDOPSA-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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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
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
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
Echinococcus granulosus serotonin 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
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) serotonin transporter b 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
Loa Loa (eye worm) hypothetical protein 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 mansoni norepinephrine/norepinephrine transporter 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 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0225 0 0.5
Toxoplasma gondii lactate dehydrogenase LDH1 0.0579 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0579 1 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0579 1 1
Leishmania major malate dehydrogenase, putative 0.0579 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0225 0 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0225 0 0.5
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0225 0 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0579 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0225 0 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0579 1 1
Chlamydia trachomatis malate dehydrogenase 0.0225 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0579 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0225 0 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0579 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0225 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0225 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0579 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0579 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Giardia lamblia Malate dehydrogenase 0.0225 0 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0225 0 0.5
Echinococcus multilocularis lactate dehydrogenase protein 0.0579 1 1
Loa Loa (eye worm) hypothetical protein 0.0579 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Echinococcus multilocularis L lactate dehydrogenase 0.0354 0.3641 0.3641
Plasmodium vivax lactate dehydrogenase 0.0579 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0579 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Trypanosoma brucei malate dehydrogenase-related 0.0225 0 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0579 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0579 1 1
Schistosoma mansoni L-lactate dehydrogenase 0.0579 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0225 0 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0225 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0225 0 0.5
Trypanosoma brucei cytosolic malate dehydrogenase 0.0225 0 0.5
Echinococcus granulosus L lactate dehydrogenase 0.0354 0.3641 0.3641
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0225 0 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0225 0 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0225 0 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0579 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0579 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0579 1 1
Plasmodium vivax malate dehydrogenase, putative 0.0579 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0225 0 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0225 0 0.5
Plasmodium falciparum malate dehydrogenase 0.0579 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.6 nM Inhibitory activity against 5-hydroxytryptamine receptor 1A using (+/-)-[3H]-8-hydroxydipropylaminotetralin ChEMBL. 15357973
IC50 (binding) = 45 nM Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand ChEMBL. 15357973
IC50 (binding) = 45 nM Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand ChEMBL. 15357973

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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