Detailed information for compound 77659

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.88 | Formula: C23H23ClO3
  • H donors: 1 H acceptors: 2 LogP: 5.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@@H](/C=C/c2c(/C=C\c3ccc(cc3)Cl)cc(cc2C)C)OC(=O)C1
  • InChi: 1S/C23H23ClO3/c1-15-11-16(2)22(10-9-21-13-20(25)14-23(26)27-21)18(12-15)6-3-17-4-7-19(24)8-5-17/h3-12,20-21,25H,13-14H2,1-2H3/b6-3+,10-9+/t20-,21?/m1/s1
  • InChiKey: KEVGEZYCEMHVMX-FTTSVSDASA-N  

Network

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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
Mycobacterium tuberculosis Malate synthase G GlcB 0.2253 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.0043 0.2093
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.0445 0.4511
Schistosoma mansoni inhibitor of apoptosis protein 0.0284 0.0986 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.0445 0.0242
Toxoplasma gondii dihydrodipicolinate synthase 0.0113 0.0208 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.0445 0.4511
Echinococcus granulosus inhibitor of apoptosis protein 0.0284 0.0986 1
Schistosoma mansoni hypothetical protein 0.0284 0.0986 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.0445 0.4511
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.0445 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0284 0.0986 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0284 0.0986 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0284 0.0986 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.0445 0.5
Trichomonas vaginalis dihydrodipicolinate synthase, putative 0.0113 0.0208 1
Mycobacterium ulcerans malate synthase G 0.2253 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0284 0.0986 1
Loa Loa (eye worm) hypothetical protein 0.0284 0.0986 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0284 0.0986 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.0043 0.2093
Onchocerca volvulus Deterin homolog 0.0284 0.0986 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.0445 0.4511
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.0043 0.2093
Loa Loa (eye worm) hypothetical protein 0.0284 0.0986 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.0445 0.4511
Chlamydia trachomatis 4-hydroxy-tetrahydrodipicolinate synthase 0.0113 0.0208 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0284 0.0986 1
Wolbachia endosymbiont of Brugia malayi dihydrodipicolinate synthase 0.0113 0.0208 0.5
Onchocerca volvulus 0.0284 0.0986 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.0445 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.0445 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.0043 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.63 uM Inhibition of solubilized partially purified rat liver HMG-CoA reductase ChEMBL. 3950902
Relative potency (binding) = 2.4 Inhibitory potency against purified rat liver HMG-CoA reductase relative to compactin ChEMBL. 3950902

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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