Detailed information for compound 1778430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.446 | Formula: C23H25F2NO3
  • H donors: 1 H acceptors: 2 LogP: 2.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1CCCN(C1)CCO/C=C\c1cc(F)ccc1Cc1ccc(cc1)F
  • InChi: 1S/C23H25F2NO3/c24-21-6-3-17(4-7-21)14-18-5-8-22(25)15-19(18)9-12-29-13-11-26-10-1-2-20(16-26)23(27)28/h3-9,12,15,20H,1-2,10-11,13-14,16H2,(H,27,28)/b12-9-
  • InChiKey: JRTSDOUKJZFNHI-XFXZXTDPSA-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 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
Schistosoma japonicum Sodium- and chloride-dependent creatine transporter 1, putative 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
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 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 granulosus sodium:chloride dependent neurotransmitter 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 ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative 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
Loa Loa (eye worm) hypothetical protein 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 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

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
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0341 0.0765 0.0765
Loa Loa (eye worm) hypothetical protein 0.2922 0.9824 0.9824
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2972 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0388 0.0931 0.0931
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0341 0.0765 0.0765
Onchocerca volvulus 0.2972 1 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0388 0.0931 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0388 0.0931 0.0931
Loa Loa (eye worm) hypothetical protein 0.0388 0.0931 0.0931
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2922 0.9824 0.9706
Loa Loa (eye worm) hypothetical protein 0.2972 1 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0341 0.0765 0.0765
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2972 1 1
Mycobacterium ulcerans hypothetical protein 0.1754 0.5725 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2922 0.9824 0.9706
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0341 0.0765 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1754 0.5725 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2972 1 1
Giardia lamblia Hypothetical protein 0.1754 0.5725 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0388 0.0931 0.0931
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2972 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0388 0.0931 0.0931
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1754 0.5725 0.5
Giardia lamblia Hypothetical protein 0.1754 0.5725 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2972 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2922 0.9824 0.9706
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0388 0.0931 0.0931
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2972 1 1
Loa Loa (eye worm) hypothetical protein 0.1704 0.5549 0.5549
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2922 0.9824 0.9706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.04 Inhibition of mouse GAT2 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis ChEMBL. 23598250
IC50 (binding) = 4.3 Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis ChEMBL. 23598250
IC50 (binding) = 5.96 Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis ChEMBL. 23598250

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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