Detailed information for compound 276418

Basic information

Technical information
  • TDR Targets ID: 276418
  • Name: (2E)-2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)ph enyl]hexoxy]iminoacetic acid
  • MW: 462.581 | Formula: C28H34N2O4
  • H donors: 1 H acceptors: 3 LogP: 7.78 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)O/N=C/C(=O)O)CCCC
  • InChi: 1S/C28H34N2O4/c1-3-5-9-22(10-6-4-2)28(34-29-19-27(31)32)23-14-17-25(18-15-23)33-20-24-16-13-21-11-7-8-12-26(21)30-24/h7-8,11-19,22,28H,3-6,9-10,20H2,1-2H3,(H,31,32)/b29-19+
  • InChiKey: GCGDLCMEEISYRP-VUTHCHCSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2E)-2-[2-butyl-1-[4-(2-quinolylmethoxy)phenyl]hexoxy]iminoacetic acid
  • (2E)-2-[2-butyl-1-[4-(quinolin-2-ylmethoxy)phenyl]hexoxy]iminoethanoic acid
  • (2E)-2-[2-butyl-1-[4-(2-quinolylmethoxy)phenyl]hexyl]oximinoacetic 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 japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
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
Echinococcus granulosus arachidonate 5 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
Loa Loa (eye worm) hypothetical protein 0.0525 0.0462 0.0612
Brugia malayi Matrixin family protein 0.2219 0.2798 0.4295
Loa Loa (eye worm) hypothetical protein 0.2219 0.2798 0.4229
Brugia malayi Matrixin family protein 0.2219 0.2798 0.4295
Loa Loa (eye worm) integrin alpha pat-2 0.1537 0.1857 0.2772
Loa Loa (eye worm) matrixin family protein 0.4923 0.6525 1
Loa Loa (eye worm) hypothetical protein 0.2219 0.2798 0.4229
Echinococcus granulosus integrin alpha ps 0.0497 0.0424 0.0359
Schistosoma mansoni integrin alpha 0.1022 0.1147 0.3569
Loa Loa (eye worm) hypothetical protein 0.0259 0.0095 0.0044
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2703 0.3465 0.539
Loa Loa (eye worm) hypothetical protein 0.0753 0.0777 0.1099
Schistosoma mansoni integrin alpha-ps 0.0259 0.0095 0.0296
Brugia malayi Matrixin family protein 0.474 0.6273 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.4923 0.6525 1
Onchocerca volvulus 0.252 0.3213 0.1114
Loa Loa (eye worm) hypothetical protein 0.2219 0.2798 0.4229
Mycobacterium ulcerans hydrolase 0.2703 0.3465 0.5
Loa Loa (eye worm) hypothetical protein 0.0783 0.0819 0.1164
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.1081 0.1229 0.3823
Onchocerca volvulus Matrilysin homolog 0.4923 0.6525 1
Brugia malayi Matrixin family protein 0.2219 0.2798 0.4295
Echinococcus multilocularis integrin alpha ps 0.0497 0.0424 0.0359
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2703 0.3465 0.5
Echinococcus granulosus integrin beta 2 0.0239 0.0067 0.0001
Brugia malayi Matrixin family protein 0.2219 0.2798 0.4295
Echinococcus multilocularis integrin beta 2 0.0239 0.0067 0.0001
Brugia malayi Integrin alpha pat-2 precursor 0.1022 0.1147 0.1583
Loa Loa (eye worm) hypothetical protein 0.2703 0.3465 0.5262
Schistosoma mansoni hypothetical protein 0.0238 0.0067 0.0208
Brugia malayi Hemopexin family protein 0.252 0.3213 0.4976
Echinococcus granulosus integrin alpha 3 0.0763 0.079 0.0728
Echinococcus multilocularis integrin alpha ps 0.0497 0.0424 0.0359
Schistosoma mansoni integrin alpha-ps 0.0497 0.0424 0.1318
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.2219 0.2798 0.8708
Loa Loa (eye worm) integrin beta-2 0.0322 0.0183 0.0179
Echinococcus multilocularis integrin alpha 3 0.0763 0.079 0.0728
Loa Loa (eye worm) matrixin family protein 0.474 0.6273 0.961
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.7443 1 1
Mycobacterium leprae PROBABLE HYDROLASE 0.2703 0.3465 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0753 0.0777 0.0976
Loa Loa (eye worm) matrix metalloproteinase 0.2219 0.2798 0.4229
Schistosoma mansoni hypothetical protein 0.252 0.3213 1

Activities

Activity type Activity value Assay description Source Reference
I (functional) = 7 % Percent inhibition was determined for in vivo ionophore induced rat pleurisy at a dose of 3 mg/kg ChEMBL. 10691695
IC50 (functional) = 10 nM Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay ChEMBL. 10691695
IC50 (functional) = 10 nM Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay 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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