Detailed information for compound 919076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.718 | Formula: C16H9ClF2N4O2
  • H donors: 1 H acceptors: 4 LogP: 2.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cncc(c1)Oc1cncc(n1)NC(=O)c1cc(F)cc(c1)Cl
  • InChi: 1S/C16H9ClF2N4O2/c17-10-1-9(2-11(18)3-10)16(24)23-14-7-21-8-15(22-14)25-13-4-12(19)5-20-6-13/h1-8H,(H,22,23,24)
  • InChiKey: PSVNOVGDUOMBEB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
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
Echinococcus granulosus metabotropic glutamate receptor 5 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 japonicum ko:K04606 glutamate receptor, metabotropic 3, 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 Metabotropic glutamate receptor precursor, putative 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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), 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
Schistosoma mansoni RAR-like nuclear receptor 0.0058 0.0383 0.0152
Echinococcus multilocularis thyroid hormone receptor alpha 0.0207 0.4574 0.4358
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0058 0.0383 0.7963
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0058 0.0383 1
Echinococcus multilocularis tumor protein p63 0.0399 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0149 0.2942 0.2661
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0174 0.3665 0.3413
Schistosoma mansoni thyroid hormone receptor 0.0207 0.4574 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0058 0.0383 0.0152
Brugia malayi Steroid receptor seven-up type 2 0.0058 0.0383 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0058 0.0383 0.7963
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0058 0.0383 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0058 0.0383 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0058 0.0383 1
Brugia malayi Nuclear hormone receptor-like 1 0.0058 0.0383 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0058 0.0383 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0144 0.2803 0.2516
Schistosoma mansoni nuclear hormone receptor 0.0058 0.0383 0.0152
Schistosoma mansoni steroid hormone receptor ad4bp 0.0058 0.0383 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0058 0.0383 1
Brugia malayi ecdysteroid receptor 0.0058 0.0383 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0058 0.0383 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0448 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0058 0.0383 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0058 0.0383 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0149 0.2942 0.2661
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0058 0.0383 0.7963
Loa Loa (eye worm) steroid hormone receptor 0.0058 0.0383 0.7963
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0058 0.0383 0.7963
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0058 0.0383 0.7963
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.013 0.3382
Onchocerca volvulus 0.0058 0.0398 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0058 0.0383 1
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0398 0.0187
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0058 0.0383 0.0152
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0448 0.0067
Brugia malayi nuclear hormone receptor 0.0058 0.0383 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0448 0.0067
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0058 0.0383 0.0152
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Schistosoma mansoni retinoic acid receptor RXR 0.0174 0.3665 0.7864
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0058 0.0383 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0058 0.0383 0.0152
Brugia malayi steroid hormone receptor 0.0058 0.0383 1
Schistosoma mansoni coup transcription factor 0.0058 0.0383 0.0152
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0058 0.0383 0.7963
Schistosoma mansoni hypothetical protein 0.0149 0.2942 0.6166
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0058 0.0383 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0058 0.0383 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0383 0.7963
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0058 0.0383 0.0152
Brugia malayi nuclear receptor NHR-88 0.0058 0.0383 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0398 0.8424
Schistosoma mansoni thyroid hormone receptor 0.0207 0.4574 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0058 0.0383 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0058 0.0383 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0058 0.0383 0.7963

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 48 % Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in 100 uM glutamate-induced calcium mobilization at 30 uM ChEMBL. 24969015
IC50 (binding) > 5 Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization ChEMBL. 24969015
IC50 (binding) > 10000 nM Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization ChEMBL. 24969015

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.