Detailed information for compound 77657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.445 | Formula: C21H28O4
  • H donors: 2 H acceptors: 3 LogP: 3.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C[C@@H]1CC2C(C1O)(C)CCC1C2CCc2c1ccc(c2)O
  • InChi: 1S/C21H28O4/c1-21-8-7-16-15-6-4-14(22)9-12(15)3-5-17(16)18(21)10-13(20(21)24)11-19(23)25-2/h4,6,9,13,16-18,20,22,24H,3,5,7-8,10-11H2,1-2H3/t13-,16?,17?,18?,20?,21?/m0/s1
  • InChiKey: LETYJVWQEPSXCR-SUSABHOESA-N  

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 Animal haem peroxidase family protein 0.0209 0.7801 0.7801
Echinococcus multilocularis peroxidasin 0.0209 0.7801 0.7801
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0418 1
Entamoeba histolytica hypothetical protein 0.0078 0.2467 0.5
Brugia malayi Peroxidasin 0.0209 0.7801 0.7801
Brugia malayi Blistered cuticle protein 3 0.0209 0.7801 0.7801
Brugia malayi hypothetical protein 0.0018 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Brugia malayi Pax transcription factor protein 2 0.0263 0.9997 0.9997
Schistosoma mansoni hypothetical protein 0.0185 0.683 0.8543
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Onchocerca volvulus Peroxidasin homolog 0.0209 0.7801 0.0432
Brugia malayi MH2 domain containing protein 0.0131 0.4605 0.4605
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0418 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0418 1
Schistosoma mansoni peroxidasin 0.0209 0.7801 0.9757
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.2467 0.3086
Onchocerca volvulus Peroxidase homolog 0.0209 0.7801 0.0432
Entamoeba histolytica hypothetical protein 0.0078 0.2467 0.5
Brugia malayi Animal haem peroxidase family protein 0.0209 0.7801 0.7801
Echinococcus multilocularis jun protein 0.0263 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0209 0.7801 0.7804
Schistosoma mansoni hypothetical protein 0.0214 0.7995 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Loa Loa (eye worm) hypothetical protein 0.0256 0.9707 0.971
Onchocerca volvulus Dual oxidase homolog 0.0209 0.7801 0.0432
Schistosoma mansoni peroxidasin 0.0209 0.7801 0.9757
Entamoeba histolytica hypothetical protein 0.0078 0.2467 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0418 0.0418
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.2467 0.2467
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Brugia malayi Animal haem peroxidase family protein 0.0209 0.7801 0.7801
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0263 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0209 0.7801 0.7804
Onchocerca volvulus Peroxidasin homolog 0.0209 0.7801 0.0432
Onchocerca volvulus 0.0209 0.7801 0.0432
Echinococcus multilocularis geminin 0.0185 0.683 0.683
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.2467 0.2467
Entamoeba histolytica hypothetical protein 0.0078 0.2467 0.5
Onchocerca volvulus 0.0209 0.7801 0.0432
Brugia malayi hypothetical protein 0.0209 0.7801 0.7801
Loa Loa (eye worm) animal heme peroxidase 0.0209 0.7801 0.7804
Brugia malayi Animal haem peroxidase family protein 0.0209 0.7801 0.7801
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Brugia malayi hypothetical protein 0.0078 0.2467 0.2467
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.4605 0.4606
Leishmania major hypothetical protein, conserved 0.0028 0.0418 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0418 1
Onchocerca volvulus 0.0263 0.9997 1
Schistosoma mansoni jun-related protein 0.0214 0.7995 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0418 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0418 1
Onchocerca volvulus Peroxidase homolog 0.0209 0.7801 0.0432
Echinococcus granulosus geminin 0.0185 0.683 0.683
Onchocerca volvulus 0.0209 0.7801 0.0432
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0418 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0263 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0209 0.7801 0.7804
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Onchocerca volvulus Chorion peroxidase homolog 0.0209 0.7801 0.0432
Loa Loa (eye worm) pax transcription factor protein 2 0.0263 0.9997 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.4605 0.4606
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Brugia malayi hypothetical protein 0.0028 0.0418 0.0418
Echinococcus granulosus jun protein 0.0263 1 1
Brugia malayi Animal haem peroxidase family protein 0.0209 0.7801 0.7801
Schistosoma mansoni hypothetical protein 0.0185 0.683 0.8543
Brugia malayi hypothetical protein 0.0207 0.7702 0.7702
Schistosoma mansoni hypothetical protein 0.0078 0.2467 0.3086
Echinococcus granulosus peroxidasin 0.0209 0.7801 0.7801
Loa Loa (eye worm) animal heme peroxidase 0.0209 0.7801 0.7804
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Loa Loa (eye worm) hypothetical protein 0.0209 0.7801 0.7804
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5

Activities

Activity type Activity value Assay description Source Reference
RBA (binding) = 5 Relative binding affinity against rat uterine estrogen receptor ChEMBL. 11356114
RHA (binding) = 340 Relative hydrolytic activity against esterase in rat hepatic microsomes ChEMBL. 11356114
RSA (functional) = 0.5 Relative stimulation of alkaline phosphatase (AlkP) activity in Ishikawa cells ChEMBL. 11356114

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.