Detailed information for compound 2264791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.163 | Formula: C18H23NO4
  • H donors: 2 H acceptors: 2 LogP: 1.11 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 0
  • SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1O)C
  • InChi: InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11?,13-,16?,17+,18-/m1/s1
  • InChiKey: LHTAJTFGGUDLRH-PRKQEGEOSA-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 opioid receptor, mu 1 No references

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
Trichomonas vaginalis AGC family protein kinase 0.1676 0.214 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1891 0.2653 0.183
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1891 0.2653 0.2613
Plasmodium vivax serine/threonine protein kinase 6, putative 0.1676 0.214 0.3129
Echinococcus granulosus serine threonine protein kinase nrc 0.0804 0.0054 0.0054
Leishmania major acetyl-CoA carboxylase, putative 0.4963 1 1
Brugia malayi serine/threonine-protein kinase 6 0.1676 0.214 0.1321
Brugia malayi serine/threonine protein kinase 6 0.1676 0.214 0.1321
Echinococcus granulosus serine:threonine protein kinase 12 B 0.1676 0.214 0.214
Schistosoma mansoni pyruvate carboxylase 0.1891 0.2653 0.2613
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4963 1 1
Trypanosoma brucei unspecified product 0.1243 0.1104 0.0108
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1891 0.2653 0.0652
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4789 0.9584 1
Chlamydia trachomatis biotin carboxylase 0.1717 0.2237 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3592 0.672 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1891 0.2653 0.479
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1891 0.2653 0.5
Entamoeba histolytica protein kinase domain containing protein 0.1676 0.214 1
Echinococcus granulosus serine/threonine protein kinase 0.0804 0.0054 0.0054
Trypanosoma brucei acetyl-CoA carboxylase 0.4963 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.365 0.6861 1
Echinococcus multilocularis aurora kinase A 0.1676 0.214 0.214
Entamoeba histolytica protein kinase, putative 0.1202 0.1006 0.4568
Entamoeba histolytica protein kinase , putative 0.1676 0.214 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.3073 0.5479 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1891 0.2653 0.2613
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1891 0.2653 0.479
Loa Loa (eye worm) AUR protein kinase 0.1676 0.214 0.1321
Schistosoma mansoni protein kinase 0.1676 0.214 0.2097
Giardia lamblia Aurora kinase 0.1676 0.214 1
Entamoeba histolytica protein kinase, putative 0.1202 0.1006 0.4568
Trypanosoma cruzi aurora B kinase, putative 0.1676 0.214 0.3845
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0846 0.0156 0.049
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1891 0.2653 0.2653
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1891 0.2653 0.183
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4963 1 1
Trichomonas vaginalis AGC family protein kinase 0.1676 0.214 1
Leishmania major carboxylase, putative 0.1891 0.2653 0.0652
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3592 0.672 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.1676 0.214 1
Trichomonas vaginalis AGC family protein kinase 0.1676 0.214 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0804 0.0054 0.0054
Entamoeba histolytica protein kinase, putative 0.1202 0.1006 0.4568
Brugia malayi serine/threonine kinase 12 0.1676 0.214 0.1321
Brugia malayi Carboxyl transferase domain containing protein 0.4789 0.9584 1
Entamoeba histolytica protein kinase, putative 0.1676 0.214 1
Mycobacterium ulcerans short chain dehydrogenase 0.365 0.6861 1
Schistosoma mansoni serine/threonine protein kinase 0.1676 0.214 0.2097
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4963 1 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.1676 0.214 0.3129
Entamoeba histolytica protein kinase, putative 0.1676 0.214 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0804 0.0054 0.0054
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1891 0.2653 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0804 0.0054 0.0054
Trypanosoma brucei aurora B kinase 0.1676 0.214 0.126
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1891 0.2653 0.2653
Echinococcus granulosus aurora kinase A 0.1676 0.214 0.214
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.1676 0.214 1
Loa Loa (eye worm) AUR protein kinase 0.1676 0.214 0.1321
Schistosoma mansoni acetyl-CoA carboxylase 0.4963 1 1
Trichomonas vaginalis AGC family protein kinase 0.1676 0.214 1
Toxoplasma gondii aurora kinase 0.1676 0.214 0.126
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.1676 0.214 0.214
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0846 0.0156 0.049
Toxoplasma gondii pyruvate carboxylase 0.1891 0.2653 0.183
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.1676 0.214 1
Loa Loa (eye worm) AUR protein kinase 0.1676 0.214 0.1321

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3162 nM HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay BINDINGDB. No reference

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

No literature references available for this target.

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