Detailed information for compound 344562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.743 | Formula: C17H13ClF4N2O3
  • H donors: 3 H acceptors: 3 LogP: 1.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(C(=O)O)N)Nc1ccc(c(c1)C(F)(F)F)c1ccc(c(c1)Cl)F
  • InChi: 1S/C17H13ClF4N2O3/c18-12-5-8(1-4-13(12)19)10-3-2-9(6-11(10)17(20,21)22)24-15(25)7-14(23)16(26)27/h1-6,14H,7,23H2,(H,24,25)(H,26,27)
  • InChiKey: MJVRZPPTZDJHOD-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis excitatory amino acid transporter 3 0.0457 0.6152 0.6152
Loa Loa (eye worm) excitatory amino acid transporter 0.0457 0.6152 0.6152
Chlamydia trachomatis neutral amino acid transporter 0.0202 0.1963 0.3191
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0457 0.6152 0.6152
Echinococcus granulosus Excitatory amino acid transporter 0.0457 0.6152 0.6152
Echinococcus granulosus fatty acid amide hydrolase 1 0.069 1 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0083 0 0.5
Treponema pallidum glutamate/aspartate transporter 0.0202 0.1963 1
Echinococcus granulosus Excitatory amino acid transporter 0.0457 0.6152 0.6152
Loa Loa (eye worm) hypothetical protein 0.069 1 1
Echinococcus granulosus excitatory amino acid transporter 3 0.0457 0.6152 0.6152
Echinococcus granulosus excitatory amino acid transporter 2 0.0457 0.6152 0.6152
Echinococcus multilocularis neutral amino acid transporter A 0.0457 0.6152 0.6152
Echinococcus multilocularis Excitatory amino acid transporter 0.0457 0.6152 0.6152
Echinococcus granulosus fatty acid amide hydrolase 1 0.069 1 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0083 0 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0457 0.6152 0.6152
Echinococcus multilocularis excitatory amino acid transporter 2 0.0457 0.6152 0.6152
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0457 0.6152 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0083 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0175 0.1517 0.2466
Schistosoma mansoni fatty-acid amide hydrolase 0.069 1 1
Leishmania major hypothetical protein, conserved 0.0083 0 0.5
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0083 0 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0202 0.1963 0.1963
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0202 0.1963 0.1963
Chlamydia trachomatis glutamate symporter 0.0457 0.6152 1
Treponema pallidum glutamate transporter 0.0202 0.1963 1
Echinococcus multilocularis neutral amino acid transporter A 0.0457 0.6152 0.6152
Echinococcus multilocularis fatty acid amide hydrolase 1 0.069 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0175 0.1517 1
Trypanosoma cruzi amidase, putative 0.0083 0 0.5
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0083 0 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0202 0.1963 0.1963
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0202 0.1963 0.1963
Echinococcus multilocularis excitatory amino acid transporter 2 0.0457 0.6152 0.6152
Echinococcus multilocularis Excitatory amino acid transporter 0.0457 0.6152 0.6152
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0457 0.6152 0.6152
Echinococcus granulosus sodium:dicarboxylate symporter 0.0457 0.6152 0.6152
Brugia malayi Excitatory amino acid transporter 0.0457 0.6152 0.6152
Echinococcus granulosus neutral amino acid transporter A 0.0457 0.6152 0.6152
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0457 0.6152 0.5
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0457 0.6152 1
Echinococcus multilocularis neutral amino acid transporter A 0.0457 0.6152 0.6152
Trypanosoma cruzi amidase, putative 0.0083 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.069 1 1
Echinococcus granulosus neutral amino acid transporter A 0.0457 0.6152 0.6152
Echinococcus granulosus neutral amino acid transporter 0.0457 0.6152 0.6152
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0457 0.6152 0.6152
Schistosoma mansoni amidase 0.069 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2 ChEMBL. 16165356
IC50 (binding) = 0.4 uM Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1 ChEMBL. 16165356
IC50 (binding) = 0.6 uM Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3 ChEMBL. 16165356

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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