Detailed information for compound 1793757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.735 | Formula: C17H10ClF3N4O2
  • H donors: 1 H acceptors: 4 LogP: 3.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Oc2cncnc2)cc(c1)C(=O)Nc1ccc(c(n1)C(F)F)F
  • InChi: 1S/C17H10ClF3N4O2/c18-10-3-9(4-11(5-10)27-12-6-22-8-23-7-12)17(26)25-14-2-1-13(19)15(24-14)16(20)21/h1-8,16H,(H,24,25,26)
  • InChiKey: XOKCLCRLSIZRQQ-UHFFFAOYSA-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
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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 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
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative 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
Echinococcus granulosus metabotropic glutamate receptor 5 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
Loa Loa (eye worm) glutamate receptor 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
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein 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

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

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 1.6 % 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) = 6.3 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) = 502 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.
 
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

No literature references available for this target.

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