Detailed information for compound 1737672

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.356 | Formula: C24H23Cl2FN2O2
  • H donors: 0 H acceptors: 2 LogP: 6.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1cccc(n1)Cc1cc(Cl)ccc1OCc1ccc(cc1F)Cl)CC
  • InChi: 1S/C24H23Cl2FN2O2/c1-3-29(4-2)24(30)22-7-5-6-20(28-22)13-17-12-18(25)10-11-23(17)31-15-16-8-9-19(26)14-21(16)27/h5-12,14H,3-4,13,15H2,1-2H3
  • InChiKey: AWFBHJQNBWSWAR-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
Mus musculus prostaglandin E receptor 1 (subtype EP1) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 2 (subtype EP2) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Mus musculus thromboxane A2 receptor Starlite/ChEMBL References

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 metabotropic glutamate receptor 5 0.0808 1 1
Loa Loa (eye worm) glutamate receptor 0.0258 0.2622 0.2622
Schistosoma mansoni metabotropic glutamate receptor 0.032 0.345 0.3762
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0132 0.0935 0.0935
Echinococcus multilocularis GPCR, family 3, C terminal 0.0107 0.0587 0.0587
Echinococcus granulosus GPCR family 3 C terminal 0.0107 0.0587 0.0587
Schistosoma mansoni tyrosine kinase 0.0132 0.0935 0.1019
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0746 0.9172 1
Brugia malayi Protein kinase domain containing protein 0.0073 0.0141 0.0177
Loa Loa (eye worm) glutamate receptor 0.0656 0.7965 0.7965
Schistosoma mansoni metabotropic glutamate receptor 0.055 0.6535 0.7125
Loa Loa (eye worm) hypothetical protein 0.0168 0.1415 0.1415
Echinococcus granulosus insulin receptor 0.0132 0.0935 0.0935
Loa Loa (eye worm) TK/INSR protein kinase 0.0132 0.0935 0.0935
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0132 0.0935 0.0935
Loa Loa (eye worm) hypothetical protein 0.0072 0.0126 0.0126
Schistosoma mansoni tyrosine kinase 0.0132 0.0935 0.1019
Onchocerca volvulus Poor gastrulation protein homolog 0.0107 0.0587 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.055 0.6535 0.6535
Brugia malayi Metabotropic glutamate receptor precursor. 0.0656 0.7965 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0168 0.1415 0.1415
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0595 0.7137 0.896
Loa Loa (eye worm) hypothetical protein 0.0808 1 1
Echinococcus multilocularis insulin receptor 0.0132 0.0935 0.0935
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0107 0.0587 0.0737
Brugia malayi Protein kinase domain containing protein 0.0132 0.0935 0.1174
Brugia malayi Receptor family ligand binding region containing protein 0.0168 0.1415 0.1777
Brugia malayi metabotropic glutamate receptor type 2 0.032 0.345 0.4332
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0107 0.0587 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0168 0.1415 0.1415
Schistosoma mansoni hypothetical protein 0.0107 0.0587 0.064
Echinococcus multilocularis metabotropic glutamate receptor 2 0.055 0.6535 0.6535
Loa Loa (eye worm) hypothetical protein 0.0107 0.0587 0.0587

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 7157 ml/min.Kg Intrinsic clearance in mouse liver microsomes ChEMBL. 23218714
Kd (binding) = 6.35 Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx ChEMBL. 23218714
Kd (binding) = 447 nM Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse TP receptor ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse EP4 receptor ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse EP3 receptor ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse EP2 receptor ChEMBL. 23218714

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.

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