Detailed information for compound 1769505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.592 | Formula: C29H34N2O2
  • H donors: 2 H acceptors: 2 LogP: 4.97 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC(C(=O)NCc1ccccc1)N1CCC(CC1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C29H34N2O2/c32-21-18-27(29(33)30-22-23-10-4-1-5-11-23)31-19-16-26(17-20-31)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-28,32H,16-22H2,(H,30,33)
  • InChiKey: GFJMOTDXBODBMP-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
Mus musculus solute carrier family 6 (neurotransmitter transporter, GABA), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum Sodium- and chloride-dependent GABA transporter 3, putative Get druggable targets OG5_126944 All targets in OG5_126944
Echinococcus multilocularis sodium:chloride dependent neurotransmitter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum Sodium- and chloride-dependent creatine transporter 1, putative Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum ko:K10420 dynein light chain Tctex-type 1, putative Get druggable targets OG5_126944 All targets in OG5_126944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum Sodium- and chloride-dependent GABA transporter 2, putative Get druggable targets OG5_126944 All targets in OG5_126944
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126944 All targets in OG5_126944
Echinococcus granulosus sodium:chloride dependent neurotransmitter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_126944 All targets in OG5_126944
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Get druggable targets OG5_126944 All targets in OG5_126944
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 1, putative solute carrier family 6 (neurotransmitter transporter, GABA), member 1 599 aa 605 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0141 0.4273 0.5
Plasmodium vivax RNA helicase-1, putative 0.0141 0.4273 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0141 0.4273 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0141 0.4273 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0141 0.4273 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0141 0.4273 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.4273 0.4273
Plasmodium falciparum eukaryotic initiation factor 4A 0.0141 0.4273 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0141 0.4273 0.4273
Echinococcus granulosus survival motor neuron protein 1 0.0253 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0141 0.4273 0.1427
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0141 0.4273 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0141 0.4273 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0141 0.4273 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0141 0.4273 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0141 0.4273 0.1427
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0141 0.4273 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0253 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0141 0.4273 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0141 0.4273 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0141 0.4273 0.1427
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0141 0.4273 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0141 0.4273 0.1427
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0141 0.4273 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.332 0.332
Loa Loa (eye worm) hypothetical protein 0.0123 0.332 0.332
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0141 0.4273 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0141 0.4273 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 51 % Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells assessed as residual uptake at 100 uM relative to control ChEMBL. 23859778
Activity (binding) = 55 % Binding affinity to mouse GAT1 stably transfected in HEK293 cells assessed as residual binding at 100 uM relative to control ChEMBL. 23859778
IC50 (binding) = 4.38 Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells ChEMBL. 23859778
IC50 (binding) = 4.88 Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells ChEMBL. 23859778

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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