Detailed information for compound 1601527

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.406 | Formula: C22H21NO4
  • H donors: 1 H acceptors: 1 LogP: 4.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1NC(=O)Cc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C22H21NO4/c1-25-18-11-12-20(21(15-18)26-2)23-22(24)14-16-7-6-10-19(13-16)27-17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,23,24)
  • InChiKey: WZAHIQUKDFITLB-UHFFFAOYSA-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
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.2325 0.9065 1
Echinococcus granulosus dual specificity mitogen activated protein 0.1784 0.6722 0.7416
Entamoeba histolytica protein kinase, putative 0.0231 0 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0237 0.0024 0.0026
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0237 0.0024 0.0035
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.1784 0.6722 0.6722
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.2541 1 1
Entamoeba histolytica protein kinase, putative 0.0231 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0237 0.0024 0.0026
Entamoeba histolytica protein kinase, putative 0.0231 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0237 0.0024 0.0024
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0237 0.0024 0.0024
Giardia lamblia Kinase, STE STE20 0.1784 0.6722 1
Entamoeba histolytica protein kinase, putative 0.0231 0 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.1784 0.6722 0.7416
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0237 0.0024 0.0035
Trichomonas vaginalis STE family protein kinase 0.1784 0.6722 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.1784 0.6722 0.6715
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.1784 0.6722 1
Entamoeba histolytica p21-activated kinase 0.0231 0 0.5
Trichomonas vaginalis STE family protein kinase 0.1784 0.6722 1
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.1784 0.6722 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.2325 0.9065 1
Schistosoma mansoni protein kinase 0.1784 0.6722 1
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.1784 0.6722 1
Trichomonas vaginalis STE family protein kinase 0.1784 0.6722 1

Activities

Activity type Activity value Assay description Source Reference
GI (ADMET) = 4.11 % Growth inhibition of human HepG2 cells at 20 uM after 48 hrs by MTT assay ChEMBL. 22197389
MIC (functional) = 32 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 to 11 days by microdilution method ChEMBL. 22197389
MIC90 (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 to 11 days by microdilution method ChEMBL. 22197389

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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