Detailed information for compound 1599518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.126 | Formula: C15H20Br2O3
  • H donors: 1 H acceptors: 1 LogP: 4.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CC2CCCCC2O)c(c(c1OC)Br)Br
  • InChi: 1S/C15H20Br2O3/c1-19-12-8-10(13(16)14(17)15(12)20-2)7-9-5-3-4-6-11(9)18/h8-9,11,18H,3-7H2,1-2H3
  • InChiKey: FQNQZQJJUNTVIK-UHFFFAOYSA-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 carbonic anhydrase VI Starlite/ChEMBL References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase IV 312 aa 270 aa 26.7 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase VI 308 aa 280 aa 27.9 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0427 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0248 0.3886 0.3886
Echinococcus multilocularis acetylcholinesterase 0.0427 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0248 0.3886 0.3886
Loa Loa (eye worm) acetylcholinesterase 1 0.0427 1 1
Brugia malayi Carboxylesterase family protein 0.0427 1 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0211 0.2631 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0248 0.3886 0.3886
Echinococcus granulosus carbonic anhydrase II 0.0248 0.3886 0.3886
Echinococcus multilocularis glycogen phosphorylase 0.0211 0.2631 0.2631
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0345 0.7202 0.7202
Echinococcus multilocularis Glycosyl transferase, family 35 0.0211 0.2631 0.2631
Leishmania major carbonic anhydrase-like protein 0.0248 0.3886 0.5
Loa Loa (eye worm) carboxylesterase 0.0427 1 1
Echinococcus granulosus glycogen phosphorylase 0.0211 0.2631 0.2631
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0345 0.7202 0.7202
Trichomonas vaginalis glycogen phosphorylase, putative 0.0211 0.2631 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0211 0.2631 0.2631
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.3886 0.5
Echinococcus granulosus glycogen phosphorylase 0.0211 0.2631 0.2631
Trichomonas vaginalis glycogen phosphorylase, putative 0.0211 0.2631 0.5
Echinococcus granulosus carboxylesterase 5A 0.0427 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Echinococcus granulosus acetylcholinesterase 0.0427 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0248 0.3886 0.5
Plasmodium falciparum carbonic anhydrase 0.0134 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0248 0.3886 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0345 0.7202 0.7202
Giardia lamblia Glycogen phosphorylase 0.0211 0.2631 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0248 0.3886 0.3886
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0345 0.7202 0.7202
Entamoeba histolytica glycogen phosphorylase, putative 0.0211 0.2631 0.5
Brugia malayi carbohydrate phosphorylase 0.0211 0.2631 0.2631
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.3886 0.3886
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0427 1 1
Schistosoma mansoni glycogen phosphorylase 0.0211 0.2631 0.2631
Echinococcus granulosus acetylcholinesterase 0.0427 1 1
Toxoplasma gondii hypothetical protein 0.0134 0 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0211 0.2631 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0248 0.3886 0.3886
Loa Loa (eye worm) glycogen phosphorylase 0.0211 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0211 0.2631 0.2631
Schistosoma mansoni glycogen phosphorylase 0.0211 0.2631 0.2631
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0345 0.7202 0.7202
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0248 0.3886 0.3886
Chlamydia trachomatis glycogen phosphorylase 0.0211 0.2631 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.41 uM Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate ChEMBL. 22230050
Ki (binding) = 0.51 uM Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate ChEMBL. 22230050
Ki (binding) = 0.93 uM Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate ChEMBL. 22230050
Ki (binding) = 1.12 uM Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate ChEMBL. 22230050

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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