Detailed information for compound 1634842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.295 | Formula: C16H15NO4
  • H donors: 0 H acceptors: 2 LogP: 1.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(CC2OC1CC2)c1nc2c(o1)cccc2
  • InChi: 1S/C16H15NO4/c1-19-16(18)14-10(8-9-6-7-13(14)20-9)15-17-11-4-2-3-5-12(11)21-15/h2-5,9,13H,6-8H2,1H3
  • InChiKey: JHGBEMIRZAHFKB-UHFFFAOYSA-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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 norepinephrine/norepinephrine 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) 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
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 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
Loa Loa (eye worm) hypothetical protein 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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
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
Echinococcus granulosus serotonin 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
Loa Loa (eye worm) solute carrier family 6 member 4 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 3 620 aa 579 aa 33.2 %
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
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0434 1 1
Echinococcus granulosus lysosomal protective protein 0.0434 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0434 1 0.5
Echinococcus multilocularis lysosomal protective protein 0.0434 1 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0391 0.8295 0.8295
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0434 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0434 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0434 1 0.5
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0391 0.8295 0.8295
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0434 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0434 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0434 1 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0434 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0434 1 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0434 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 3 uM Displacement of [3H]WIN 35,428 from human dopamine active transporter ChEMBL. 22398259
IC50 (binding) > 3 uM Displacement of [3H]citalopram from human serotonin transporter ChEMBL. 22398259
Inhibition (binding) Displacement of [3H]WIN 35,428 from human dopamine active transporter ChEMBL. 22398259
Inhibition (binding) Displacement of [3H]citalopram from human serotonin transporter ChEMBL. 22398259

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.