Detailed information for compound 1138083

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.067 | Formula: C26H30ClN5O2S
  • H donors: 3 H acceptors: 4 LogP: 5.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1nc(NC[C@@H]2CC[C@H](CC2)CNS(=O)(=O)c2ccc3c(c2)cccc3)nc2c1cccc2.Cl
  • InChi: 1S/C26H29N5O2S.ClH/c27-25-23-7-3-4-8-24(23)30-26(31-25)28-16-18-9-11-19(12-10-18)17-29-34(32,33)22-14-13-20-5-1-2-6-21(20)15-22;/h1-8,13-15,18-19,29H,9-12,16-17H2,(H3,27,28,30,31);1H/t18-,19-;
  • InChiKey: ZWGWSFHAZWNQQE-VPLSKCCHSA-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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein 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 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
Brugia malayi Sodium:neurotransmitter symporter family 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
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
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
Loa Loa (eye worm) solute carrier family 6 member 4 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 mansoni sodium/chloride dependent 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 mansoni norepinephrine/norepinephrine 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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Onchocerca volvulus 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
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
Loa Loa (eye worm) hypothetical protein 0.0073 0.9747 0.9747
Brugia malayi intermediate filament protein 0.0032 0.3081 0.3081
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.9747 0.9747
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.9747 0.9747
Loa Loa (eye worm) hypothetical protein 0.0015 0.0363 0.0363
Echinococcus multilocularis lamin dm0 0.0032 0.3081 0.3081
Echinococcus granulosus lamin dm0 0.0032 0.3081 0.3081
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.9747 0.9747
Plasmodium falciparum amino acid transporter, putative 0.0012 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0012 0 0.5
Schistosoma mansoni lamin 0.0032 0.3081 0.3081
Schistosoma mansoni tar DNA-binding protein 0.0075 1 1
Echinococcus granulosus tar DNA binding protein 0.0075 1 1
Schistosoma mansoni lamin 0.0032 0.3081 0.3081
Schistosoma mansoni tar DNA-binding protein 0.0075 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0012 0 0.5
Echinococcus multilocularis musashi 0.0032 0.3081 0.3081
Loa Loa (eye worm) hypothetical protein 0.0073 0.9747 0.9747
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.9747 0.9747
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.9747 0.9747
Schistosoma mansoni intermediate filament proteins 0.0032 0.3081 0.3081
Brugia malayi RNA recognition motif domain containing protein 0.0075 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.2988 0.2988
Onchocerca volvulus 0.0032 0.3081 0.3161
Loa Loa (eye worm) hypothetical protein 0.0032 0.3081 0.3081
Echinococcus granulosus lamin 0.0032 0.3081 0.3081
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0456 0.0456
Echinococcus granulosus intermediate filament protein 0.0032 0.3081 0.3081
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0012 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.9747 0.9747
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0012 0 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0456 0.0456
Echinococcus multilocularis tar DNA binding protein 0.0075 1 1
Echinococcus multilocularis lamin 0.0032 0.3081 0.3081
Loa Loa (eye worm) intermediate filament protein 0.0032 0.3081 0.3081
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.9747 0.5
Loa Loa (eye worm) serotonin transporter b 0.0073 0.9747 0.9747
Schistosoma mansoni tar DNA-binding protein 0.0075 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0725 0.0725
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.3081 0.3081
Loa Loa (eye worm) TAR-binding protein 0.0075 1 1
Onchocerca volvulus 0.0032 0.3081 0.3161
Onchocerca volvulus 0.0073 0.9747 1
Echinococcus multilocularis serotonin transporter 0.0073 0.9747 0.9747
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0012 0 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0725 0.0725
Schistosoma mansoni tar DNA-binding protein 0.0075 1 1
Brugia malayi TAR-binding protein 0.0075 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0456 0.0456
Loa Loa (eye worm) RNA binding protein 0.0075 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0363 0.0363
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.3081 0.3081
Plasmodium falciparum transporter, putative 0.0012 0 0.5
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Echinococcus granulosus serotonin transporter 0.0073 0.9747 0.9747
Plasmodium vivax amine transporter, putative 0.0012 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0075 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.4 nM Binding affinity to NPY5 receptor ChEMBL. 21782428
Ki (binding) = 6.2 nM Inhibition of serotonin transporter ChEMBL. 21782428

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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