Detailed information for compound 1793756

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.745 | Formula: C17H11ClF2N4O2
  • H donors: 1 H acceptors: 4 LogP: 2.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCc1nc(ccc1F)NC(=O)c1cc(Cl)cc(c1)Oc1cncnc1
  • InChi: 1S/C17H11ClF2N4O2/c18-11-3-10(4-12(5-11)26-13-7-21-9-22-8-13)17(25)24-16-2-1-14(20)15(6-19)23-16/h1-5,7-9H,6H2,(H,23,24,25)
  • InChiKey: XHKOODWMHYSQAC-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
Rattus norvegicus Metabotropic glutamate receptor 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
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
Loa Loa (eye worm) hypothetical protein 0.006 0.0133 0.01
Loa Loa (eye worm) hypothetical protein 0.0294 0.1755 0.217
Schistosoma mansoni amine oxidase 0.0294 0.1755 0.2404
Chlamydia trachomatis protoporphyrinogen oxidase 0.0294 0.1755 0.5
Giardia lamblia hypothetical protein 0.0085 0.0305 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0294 0.1755 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0294 0.1755 0.5
Loa Loa (eye worm) hypothetical protein 0.118 0.7891 1
Schistosoma mansoni SWI/SNF complex-related 0.0085 0.0305 0.0418
Plasmodium vivax hypothetical protein, conserved 0.0294 0.1755 0.5
Loa Loa (eye worm) hypothetical protein 0.1095 0.7302 0.9248
Entamoeba histolytica SWIRM domain protein 0.0085 0.0305 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0294 0.1755 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0133 0.0182
Onchocerca volvulus 0.118 0.7891 0.5
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0085 0.0305 0.0418
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0294 0.1755 0.2404
Plasmodium vivax hypothetical protein, conserved 0.0294 0.1755 0.5
Brugia malayi SWIRM domain containing protein 0.118 0.7891 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0294 0.1755 0.5
Brugia malayi hypothetical protein 0.0294 0.1755 0.2202
Brugia malayi amine oxidase, flavin-containing family protein 0.0379 0.2344 0.295
Loa Loa (eye worm) hypothetical protein 0.0294 0.1755 0.217
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.119 0.7961 1
Loa Loa (eye worm) hypothetical protein 0.0379 0.2344 0.2922
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0305 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0305 0.5
Schistosoma mansoni amine oxidase 0.0294 0.1755 0.2404
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0133 0.0182
Echinococcus granulosus lysine specific histone demethylase 1A 0.0294 0.1755 0.2404
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0101 0.0139
Schistosoma mansoni Lysine-specific histone demethylase 1 0.1095 0.7302 1
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0085 0.0305 0.0418
Loa Loa (eye worm) hypothetical protein 0.1095 0.7302 0.9248
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0294 0.1755 0.5
Entamoeba histolytica SWIRM domain protein 0.0085 0.0305 0.5
Leishmania major UDP-galactopyranose mutase 0.0294 0.1755 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0294 0.1755 1
Entamoeba histolytica hypothetical protein 0.0085 0.0305 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0294 0.1755 0.5
Brugia malayi SWIRM domain containing protein 0.0085 0.0305 0.0358
Trypanosoma cruzi UDP-galactopyranose mutase 0.0294 0.1755 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0305 0.0319
Plasmodium falciparum protoporphyrinogen oxidase 0.0294 0.1755 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1485 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.1095 0.7302 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0294 0.1755 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.1095 0.7302 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0055 0.004
Echinococcus multilocularis protoporphyrinogen oxidase 0.0294 0.1755 0.2404
Echinococcus multilocularis 0.0294 0.1755 0.2404

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 1.2 % Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization at 30 uM preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds relative to glutamate ChEMBL. 24074843
IC50 (binding) = 6.84 Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds ChEMBL. 24074843
IC50 (binding) = 145 nM Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds ChEMBL. 24074843

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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