Detailed information for compound 316007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.05 | Formula: C33H30ClNO2
  • H donors: 1 H acceptors: 2 LogP: 8.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)c1ccc(cc1)c1ccccc1)C
  • InChi: 1S/C33H30ClNO2/c1-22-29-19-27(26-13-11-25(12-14-26)24-7-5-4-6-8-24)15-18-30(29)35(21-23-9-16-28(34)17-10-23)31(22)20-33(2,3)32(36)37/h4-19H,20-21H2,1-3H3,(H,36,37)
  • InChiKey: LSRCKLCZCMWKGS-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 Starlite/ChEMBL References
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
Leishmania mexicana glutathione-S-transferase/glutaredoxin, putative 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
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
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
Leishmania major 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
Trypanosoma brucei 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
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Toxoplasma gondii 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
Loa Loa (eye worm) hypothetical protein 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 infantum 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

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
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1192 0.4337 1
Echinococcus multilocularis protein patched 0.1046 0.3724 0.3724
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2541 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1192 0.4337 1
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Schistosoma mansoni patched 1 0.1046 0.3724 0.3724
Echinococcus granulosus sterol regulatory element binding protein 0.1046 0.3724 0.3724
Schistosoma mansoni biogenic amine (5HT) receptor 0.0409 0.1049 0.1049
Loa Loa (eye worm) hypothetical protein 0.0163 0.0014 0.0014
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2541 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2541 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.1046 0.3724 0.3724
Brugia malayi CHE-14 protein 0.1046 0.3724 0.3715
Echinococcus granulosus Protein patched homolog 1 0.1046 0.3724 0.3724
Loa Loa (eye worm) hypothetical protein 0.1046 0.3724 0.3724
Toxoplasma gondii prostaglandin-E synthase 0.0163 0.0014 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1046 0.3724 0.3724
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2541 1 1
Brugia malayi Serotonin receptor 0.0938 0.3268 0.3258
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2541 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.1046 0.3724 0.3724
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2541 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2541 1 1
Echinococcus multilocularis protein dispatched 1 0.1046 0.3724 0.3724
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0409 0.1049 0.1049
Echinococcus granulosus Niemann Pick C1 protein 0.1046 0.3724 0.3724
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1046 0.3724 0.3724
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1192 0.4337 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.0565 0.0565
Echinococcus granulosus biogenic amine 5HT receptor 0.0409 0.1049 0.1049
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1192 0.4337 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.059 0.1807 0.1807
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2541 1 1
Onchocerca volvulus 0.0163 0.0014 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.016 uM Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) ChEMBL. 15953724
IC50 (binding) = 0.016 uM Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) ChEMBL. 15953724
IC50 (binding) = 0.016 uM Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay ChEMBL. 21466167

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

2 literature references were collected for this gene.

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