Detailed information for compound 454986

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.946 | Formula: C22H22ClN3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(S(=O)(=O)c1ccc(cc1)C)c1ncccc1C)NCc1ccc(cc1)Cl
  • InChi: 1S/C22H22ClN3O3S/c1-16-5-11-20(12-6-16)30(28,29)26(22-17(2)4-3-13-24-22)15-21(27)25-14-18-7-9-19(23)10-8-18/h3-13H,14-15H2,1-2H3,(H,25,27)
  • InChiKey: QILNMAWCXJRWBW-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
Homo sapiens prostaglandin E receptor 1 (subtype EP1), 42kDa 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
Onchocerca volvulus Bile acid receptor homolog 0.0021 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0258 0.96 0.96
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0258 0.96 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.013 0.4432 0.8394
Brugia malayi Nuclear hormone receptor-like 1 0.0258 0.96 0.96
Schistosoma mansoni thyroid hormone receptor 0.0151 0.528 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.013 0.4432 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.9552 0.995
Schistosoma mansoni thyroid hormone receptor 0.0151 0.528 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.013 0.4432 0.8394
Onchocerca volvulus 0.0021 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0151 0.528 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.1 Displacement of [3H]PGE2 from EP1 expressed in CHO cells ChEMBL. 17236765
Ki (functional) < -5.84 Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay ChEMBL. 17236765
Log Ki (functional) < 5.84 Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay ChEMBL. 17236765
Log Ki (binding) = 6.1 Displacement of [3H]PGE2 from EP1 expressed in CHO cells ChEMBL. 17236765

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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