Detailed information for compound 1780136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.463 | Formula: C26H22N2O5
  • H donors: 2 H acceptors: 3 LogP: 3.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(O)c(c2c1[C@H](O[C@H](C2)C)c1ccc2n1c(=O)c1c2[nH]c2c(c1=O)cccc2)C
  • InChi: 1S/C26H22N2O5/c1-12-10-15-13(2)19(29)11-20(32-3)21(15)25(33-12)18-9-8-17-23-22(26(31)28(17)18)24(30)14-6-4-5-7-16(14)27-23/h4-9,11-12,25,29H,10H2,1-3H3,(H,27,30)/t12-,25+/m0/s1
  • InChiKey: YMMHCLHJARLKFK-UOXLDJKESA-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
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0806 0.4227 0.4749
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0806 0.4227 0.4266
Toxoplasma gondii hypothetical protein 0.0806 0.4227 0.5
Schistosoma mansoni hypothetical protein 0.0806 0.4227 0.4227
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1683 0.8898 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0016 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0817 0.4289 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0806 0.4227 0.4227
Trichomonas vaginalis conserved hypothetical protein 0.0817 0.4289 0.5
Echinococcus multilocularis carbonic anhydrase 0.0806 0.4227 0.4751
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1683 0.8898 0.8898
Echinococcus granulosus carbonic anhydrase II 0.1683 0.8898 1
Echinococcus granulosus carbonic anhydrase 0.0806 0.4227 0.4751
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0806 0.4227 0.4266
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1683 0.8898 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0012 0.0004 0.0004
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0806 0.4227 0.4266
Loa Loa (eye worm) carbonic anhydrase 3 0.1683 0.8898 1
Schistosoma mansoni carbonic anhydrase 0.189 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.1683 0.8898 0.5
Leishmania major carbonic anhydrase family protein, putative 0.189 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1683 0.8898 0.8898
Echinococcus multilocularis carbonic anhydrase II 0.1683 0.8898 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1683 0.8898 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1073 0.5648 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0153 0.0752 0.0842
Plasmodium falciparum carbonic anhydrase 0.0806 0.4227 0.5
Schistosoma mansoni carbonic anhydrase 0.0806 0.4227 0.4227
Echinococcus multilocularis roundabout 2 0.0015 0.0016 0.0018
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1683 0.8898 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1683 0.8898 1
Loa Loa (eye worm) hypothetical protein 0.0806 0.4227 0.4749
Schistosoma mansoni cell adhesion molecule 0.0012 0.0004 0.0004
Echinococcus granulosus roundabout 2 0.0015 0.0016 0.0018
Loa Loa (eye worm) hypothetical protein 0.0806 0.4227 0.4749
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0806 0.4227 0.4266
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0806 0.4227 0.4266
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.189 1 0.5
Echinococcus granulosus carbonic anhydrase 0.0806 0.4227 0.4751
Schistosoma mansoni carbonic anhydrase-related 0.0806 0.4227 0.4227
Mycobacterium ulcerans carbonic anhydrase 0.189 1 1
Echinococcus multilocularis carbonic anhydrase 0.0806 0.4227 0.4751
Schistosoma mansoni carbonic anhydrase-related 0.0806 0.4227 0.4227
Echinococcus multilocularis carbonic anhydrase 0.0806 0.4227 0.4751
Onchocerca volvulus Tyrosine kinase homolog 0.0143 0.0699 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0016 0.0014
Echinococcus granulosus carbonic anhydrase 0.0806 0.4227 0.4751
Loa Loa (eye worm) hypothetical protein 0.0806 0.4227 0.4749

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Escherichia coli ATCC 25922 at 64 ug/mL by broth microdilution method ChEMBL. 23713692
IC50 (functional) = 6.1 uM Cytotoxicity against mouse L5178Y cells by MTT assay ChEMBL. 23713692

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23713692

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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