Detailed information for compound 422965

Basic information

Technical information
  • TDR Targets ID: 422965
  • Name: methyl 2-hydroxy-5-[5-[[(1-$l^{1}-oxidanyl-2, 2,6,6-tetramethylpiperidin-4-yl)amino]methyl] furan-2-yl]benzoate
  • MW: 401.476 | Formula: C22H29N2O5
  • H donors: 3 H acceptors: 3 LogP: 3.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(ccc1O)c1ccc(o1)CNC1CC(C)(C)N(C(C1)(C)C)[O]
  • InChi: 1S/C22H29N2O5/c1-21(2)11-15(12-22(3,4)24(21)27)23-13-16-7-9-19(29-16)14-6-8-18(25)17(10-14)20(26)28-5/h6-10,15,23,25H,11-13H2,1-5H3
  • InChiKey: PJBYHFHQIFBLAA-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 2-hydroxy-5-[5-[[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidyl)amino]methyl]-2-furyl]benzoate
  • 2-hydroxy-5-[5-[[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidinyl)amino]methyl]-2-furyl]benzoic acid methyl ester
  • methyl 2-hydroxy-5-[5-[[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-piperidin-4-yl)amino]methyl]furan-2-yl]benzoate
  • 2-hydroxy-5-[5-[[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidyl)amino]methyl]-2-furyl]benzoic acid methyl ester

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 granulosus carbonic anhydrase II 0.0686 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0459 0.5337 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0686 1 1
Mycobacterium ulcerans carbonic anhydrase 0.0459 0.5337 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0686 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0198 0 0.5
Toxoplasma gondii hypothetical protein 0.0308 0.2238 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0686 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0686 1 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.026 0.1271 1
Plasmodium falciparum carbonic anhydrase 0.0308 0.2238 0.5
Schistosoma mansoni carbonic anhydrase 0.0459 0.5337 0.3992
Trypanosoma brucei carbonic anhydrase-like protein 0.0686 1 0.5
Entamoeba histolytica carbonic anhydrase, putative 0.0459 0.5337 0.5
Leishmania major carbonic anhydrase-like protein 0.0686 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0686 1 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0686 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0198 0 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0686 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0686 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 850 uM Inhibition of VHR ChEMBL. 17394300
IC50 (binding) = 850 uM Inhibition of VHR ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of Yersinia pestis YopH expressed in Escherichia coli ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of HePTP ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of PTP1B ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of TCPTP ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of CD45 ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of HePTP ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of PTP1B ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of TCPTP ChEMBL. 17394300
IC50 (binding) > 1000 uM Inhibition of CD45 ChEMBL. 17394300

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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