Detailed information for compound 275727

Basic information

Technical information
  • TDR Targets ID: 275727
  • Name: (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol- 2-yl)methoxy]phenyl]methoxy]iminopropanoic ac id
  • MW: 435.515 | Formula: C25H29N3O4
  • H donors: 1 H acceptors: 3 LogP: 5.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C(=N/OC(c1ccc(cc1)OCc1nc2c(n1C)cccc2)C1CCCCC1)/C
  • InChi: 1S/C25H29N3O4/c1-17(25(29)30)27-32-24(18-8-4-3-5-9-18)19-12-14-20(15-13-19)31-16-23-26-21-10-6-7-11-22(21)28(23)2/h6-7,10-15,18,24H,3-5,8-9,16H2,1-2H3,(H,29,30)/b27-17+
  • InChiKey: IUJPEULHUBJJEE-WPWMEQJKSA-N  

Network

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Synonyms

  • (2E)-2-[cyclohexyl-[4-[(1-methyl-2-benzimidazolyl)methoxy]phenyl]methoxy]iminopropanoic acid
  • (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]oximinopropionic acid
  • (2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482

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 0.1629 0.372 0.372
Schistosoma mansoni carbonic anhydrase 0.1483 0.3381 0.3381
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0249 0.0249
Trypanosoma brucei carbonic anhydrase-like protein 0.4317 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1629 0.372 0.372
Schistosoma mansoni carbonic anhydrase 0.1629 0.372 0.372
Schistosoma mansoni lipoxygenase 0.0142 0.0249 0.0249
Schistosoma mansoni carbonic anhydrase-related 0.1629 0.372 0.372
Loa Loa (eye worm) hypothetical protein 0.1629 0.372 0.3549
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4317 1 1
Schistosoma mansoni lipoxygenase 0.01 0.0149 0.0149
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1629 0.372 0.372
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.007 0.0079 0.0211
Brugia malayi hypoxia-induced factor 1 0.0149 0.0265 0.0265
Leishmania major carbonic anhydrase-like protein 0.4317 1 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.007 0.0079 1
Loa Loa (eye worm) carbonic anhydrase 3 0.4317 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4317 1 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0029 0.0029
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0249 0.0249
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4317 1 1
Mycobacterium ulcerans carbonic anhydrase 0.2031 0.4661 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1629 0.372 0.3549
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1629 0.372 0.372
Plasmodium falciparum carbonic anhydrase 0.1629 0.372 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0586 0.1285 0.3884
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4317 1 1
Schistosoma mansoni single-minded 0.0048 0.0029 0.0029
Entamoeba histolytica carbonic anhydrase, putative 0.1483 0.3381 1
Onchocerca volvulus 0.0067 0.0073 1
Schistosoma mansoni hypothetical protein 0.1629 0.372 0.372
Echinococcus granulosus carbonic anhydrase II 0.4317 1 1
Loa Loa (eye worm) hypothetical protein 0.1629 0.372 0.3549
Schistosoma mansoni carbonic anhydrase-related 0.1629 0.372 0.372
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0803 0.1793 0.1793
Toxoplasma gondii hypothetical protein 0.1629 0.372 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0897 0.2012 0.6099
Echinococcus granulosus dynactin 5 p25 0.007 0.0079 0.0079
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1629 0.372 0.372
Trichomonas vaginalis conserved hypothetical protein 0.2031 0.4661 1
Echinococcus multilocularis carbonic anhydrase 0.1629 0.372 0.372
Loa Loa (eye worm) hypothetical protein 0.2801 0.6457 0.6361
Mycobacterium ulcerans transferase 0.0067 0.0073 0.0157
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1629 0.372 0.372
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4317 1 1
Echinococcus granulosus single minded 2 0.0036 0.0000062347 0.0000062347
Trichomonas vaginalis conserved hypothetical protein 0.2031 0.4661 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.004 0.001 0.003
Brugia malayi PAS domain containing protein 0.0048 0.0029 0.0029
Entamoeba histolytica ankyrin, putative 0.007 0.0079 0.0235
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1483 0.3381 1
Mycobacterium ulcerans hypothetical protein 0.004 0.001 0.0022
Loa Loa (eye worm) hypothetical protein 0.0162 0.0294 0.003
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0000062347 0.0000062347
Echinococcus granulosus carbonic anhydrase 0.1629 0.372 0.372
Echinococcus multilocularis carbonic anhydrase II 0.4317 1 1
Brugia malayi hypothetical protein 0.0162 0.0294 0.0294
Echinococcus multilocularis carbonic anhydrase 0.1629 0.372 0.372
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.007 0.0079 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4317 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1483 0.3381 0.7253
Leishmania major carbonic anhydrase family protein, putative 0.1483 0.3381 0.3374
Entamoeba histolytica acetyltransferase, putative 0.007 0.0079 0.0235
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0000062347 0.0000062347
Schistosoma mansoni carbonic anhydrase-related 0.1629 0.372 0.372
Echinococcus granulosus carbonic anhydrase 0.1629 0.372 0.372
Echinococcus multilocularis carbonic anhydrase 0.1629 0.372 0.372
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1446 0.3293 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 820 nM Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay ChEMBL. 10691695
IC50 (functional) = 820 nM Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay ChEMBL. 10691695
NT (functional) 0 Effective dose for in vivo ionophore-induced rat pleurisy. ChEMBL. 10691695

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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