Detailed information for compound 1738696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 579.855 | Formula: C26H18Cl3FN2O4S
  • H donors: 1 H acceptors: 4 LogP: 7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)S(=O)(=O)NC(=O)c1cccc(n1)Cc1cc(Cl)ccc1OCc1ccc(cc1F)Cl
  • InChi: 1S/C26H18Cl3FN2O4S/c27-18-6-9-22(10-7-18)37(34,35)32-26(33)24-3-1-2-21(31-24)13-17-12-19(28)8-11-25(17)36-15-16-4-5-20(29)14-23(16)30/h1-12,14H,13,15H2,(H,32,33)
  • InChiKey: LQPMZZIIOKLZQG-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
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
Mus musculus prostaglandin E receptor 1 (subtype EP1) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 2 (subtype EP2) 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
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0331 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0331 1 0.5
Schistosoma mansoni immunophilin 0.0331 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0331 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0331 1 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0331 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0331 1 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0331 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0331 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0331 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0331 1 0.5
Trichomonas vaginalis immunophilin, putative 0.0331 1 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0331 1 0.5
Echinococcus multilocularis fk506 binding protein 0.0331 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0331 1 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0331 1 0.5
Schistosoma mansoni immunophilin 0.0331 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0331 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0331 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0331 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0331 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0331 1 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0331 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.0331 1 0.5
Loa Loa (eye worm) FKBP5 protein 0.0331 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0331 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0331 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0331 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0331 1 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0331 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 32 mmHg Antihypertensive activity in mouse assessed as sulprostone-induced mean arterial pressure at 5 mg/kg, sc administered 2 hr prior to sulprostone-challenge (Rvb = 53.3 +/- 2.3 mmHg) ChEMBL. 23218714
Kd (binding) = 7.39 Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx ChEMBL. 23218714
Kd (binding) = 40.7 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 EP2 receptor ChEMBL. 23218714
Ki (binding) = 6.97 Antagonist activity at mouse EP3 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.

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