Detailed information for compound 149338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.764 | Formula: C18H15ClO
  • H donors: 0 H acceptors: 0 LogP: 5.69 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)cccc2Cc1ccc(cc1)Cl
  • InChi: 1S/C18H15ClO/c1-20-17-9-10-18-14(3-2-4-15(18)12-17)11-13-5-7-16(19)8-6-13/h2-10,12H,11H2,1H3
  • InChiKey: XJHIGTCMBMHRDL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0027 0.0079 0.0761
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0211 0.3624 0.3574
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0211 0.3624 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0001 0.0011
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0211 0.3624 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0044 0.0413
Brugia malayi hypothetical protein 0.0076 0.1033 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0542 1 1
Brugia malayi hypoxia-induced factor 1 0.007 0.0919 0.8896
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0027 0.0079 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0331 0.5937 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.1033 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0027 0.0079 0.0217
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0331 0.5937 0.5
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0542 1 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0542 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0027 0.0079 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.007 0.0919 0.8895
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0331 0.5937 0.3627
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0331 0.5937 0.5904
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0027 0.0079 0.5
Schistosoma mansoni 3-dehydroquinate synthase 0.0211 0.3624 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50.4 uM In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2 ChEMBL. 11591502
IC50 (binding) = 50.4 uM In vitro inhibitory concentration against rat Prostaglandin G/H synthase 2 ChEMBL. 11591502
IC50 (binding) > 100 uM In vitro inhibitory concentration against rat prostaglandin G/H synthase 1 ChEMBL. 11591502
IC50 (binding) > 100 uM In vitro inhibitory concentration against rat prostaglandin G/H synthase 1 ChEMBL. 11591502
Inhibition (functional) 0 % Antiinflammatory activity of the compound was determined in vivo by carrageenan paw edema assay in rat at a dose of 30 mg/kg; NA is inactive ChEMBL. 11591502

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.