Detailed information for compound 1741637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.459 | Formula: C22H26FN3O3
  • H donors: 2 H acceptors: 2 LogP: 1.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(F)ccc1c1ccccc1/C=N/NCCN1CCCC(C1)C(=O)O
  • InChi: 1S/C22H26FN3O3/c1-29-21-13-18(23)8-9-20(21)19-7-3-2-5-16(19)14-25-24-10-12-26-11-4-6-17(15-26)22(27)28/h2-3,5,7-9,13-14,17,24H,4,6,10-12,15H2,1H3,(H,27,28)/b25-14+
  • InChiKey: KPOKBMCIFRIDRL-AFUMVMLFSA-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
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 japonicum ko:K10420 dynein light chain Tctex-type 1, putative 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
Echinococcus granulosus sodium:chloride dependent neurotransmitter 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 mansoni sodium/chloride dependent neurotransmitter transporter 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
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
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 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
Loa Loa (eye worm) hypothetical protein 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 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
Trichomonas vaginalis CMGC family protein kinase 0.0824 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0824 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0824 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0824 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0824 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0824 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0824 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0824 1 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.1211 0.1211
Echinococcus granulosus mitogen activated protein kinase 3 0.0824 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0824 1 1
Trypanosoma brucei protein kinase, putative 0.0824 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0824 1 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.1211 0.1211
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0824 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0824 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0824 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0824 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0824 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0824 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0824 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0824 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.1211 0.1211

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) < 5 % Binding affinity to mouse GAT1 expressed in HEK293 cells membranes assessed as remaining [2H10]NO711 binding level at 10 uM using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay ChEMBL. 23336362
IC50 (binding) = 5.134 Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis ChEMBL. 23336362
Ki (binding) = 6.119 Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay ChEMBL. 23336362

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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