Detailed information for compound 318891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.938 | Formula: C24H28ClNO2
  • H donors: 1 H acceptors: 2 LogP: 6.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)C)C(C)C
  • InChi: 1S/C24H28ClNO2/c1-15(2)18-8-11-21-20(12-18)16(3)22(13-24(4,5)23(27)28)26(21)14-17-6-9-19(25)10-7-17/h6-12,15H,13-14H2,1-5H3,(H,27,28)
  • InChiKey: JSMIPVBJYCICGW-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
Homo sapiens prostaglandin E synthase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130341 All targets in OG5_130341
Leishmania mexicana glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Leishmania infantum glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Neospora caninum hypothetical protein Get druggable targets OG5_130341 All targets in OG5_130341
Leishmania braziliensis glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Leishmania major glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Trypanosoma brucei Prostaglandin E synthase Get druggable targets OG5_130341 All targets in OG5_130341
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Toxoplasma gondii prostaglandin-E synthase Get druggable targets OG5_130341 All targets in OG5_130341
Trypanosoma congolense glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Trypanosoma brucei gambiense glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative Get druggable targets OG5_130341 All targets in OG5_130341
Onchocerca volvulus Get druggable targets OG5_130341 All targets in OG5_130341
Brugia malayi hypothetical protein Get druggable targets OG5_130341 All targets in OG5_130341
Leishmania donovani glutathione-S-transferase/glutaredoxin,putative Get druggable targets OG5_130341 All targets in OG5_130341

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 prolyl oligopeptidase (S09 family) 0.0138 0.7701 0.5
Onchocerca volvulus 0.0163 1 1
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0163 1 1
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.0163 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0138 0.7701 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0138 0.7701 0.7701
Trypanosoma cruzi prolyl endopeptidase 0.0138 0.7701 0.7701
Echinococcus granulosus prolyl endopeptidase 0.0138 0.7701 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0123 0.636 1
Echinococcus multilocularis prolyl endopeptidase 0.0138 0.7701 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0055 0 0.5
Trypanosoma brucei Prostaglandin E synthase 0.0163 1 1
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0163 1 1
Trypanosoma brucei prolyl endopeptidase 0.0138 0.7701 0.7701
Toxoplasma gondii prostaglandin-E synthase 0.0163 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) ChEMBL. 15953724
IC50 (binding) = 1.1 uM Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) ChEMBL. 15953724

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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