Detailed information for compound 1933432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.393 | Formula: C23H20BrN3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.7 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)C1N(N=C2C1CCc1c2cccc1)c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C23H20BrN3O2S/c24-17-6-3-5-16(14-17)23-21-13-8-15-4-1-2-7-20(15)22(21)26-27(23)18-9-11-19(12-10-18)30(25,28)29/h1-7,9-12,14,21,23H,8,13H2,(H2,25,28,29)
  • InChiKey: VCKHCVGNBDETQK-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-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) 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 granulosus Glutamate receptor ionotropic kainate 2 0.0146 0.1439 0.1439
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0146 0.1439 0.1439
Echinococcus multilocularis glutamate receptor 2 0.0286 0.8561 0.8561
Echinococcus multilocularis glutamate receptor 4 0.0168 0.2552 0.2552
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0146 0.1439 0.1439
Echinococcus granulosus glutamate receptor 4 0.0168 0.2552 0.2552
Echinococcus granulosus nmda type glutamate receptor 0.0148 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0168 0.2552 0.298
Brugia malayi Glutamate receptor 1 precursor 0.0286 0.8561 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0146 0.1439 0.1439
Echinococcus granulosus glutamate receptor 2 0.0259 0.7193 0.7193
Brugia malayi Glutamate receptor 2 precursor 0.0286 0.8561 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0146 0.1439 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0146 0.1439 0.1439
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0314 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0146 0.1439 0.1439
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0314 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0286 0.8561 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.2552 0.298
Echinococcus multilocularis glutamate receptor 2 0.0314 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0148 0.1545 0.1545
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0223 0.5359 0.5359
Echinococcus granulosus glutamate receptor subunit protein glur 0.0223 0.5359 0.5359
Echinococcus granulosus glutamate receptor 1 0.0168 0.2552 0.2552
Echinococcus multilocularis glutamate receptor 2 0.0259 0.7193 0.7193
Loa Loa (eye worm) hypothetical protein 0.0168 0.2552 0.298
Echinococcus multilocularis nmda type glutamate receptor 0.0148 0.1545 0.1545

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.48 uM Inhibition of human recombinant COX2 by ELISA ChEMBL. 25866240
IC50 (functional) = 11.68 uM Antiproliferative activity against human HeLa cells after 24 hrs by MTT assay ChEMBL. 25866240
IC50 (functional) = 53.5 uM Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 25866240
IC50 (binding) = 100.2 uM Inhibition of human recombinant COX1 by ELISA ChEMBL. 25866240

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25866240

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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