Detailed information for compound 1371187

Basic information

Technical information
  • TDR Targets ID: 1371187
  • Name: 4-[6-(oxan-2-yloxy)hexoxy]benzoic acid
  • MW: 322.396 | Formula: C18H26O5
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)OCCCCCCOC1CCCCO1
  • InChi: 1S/C18H26O5/c19-18(20)15-8-10-16(11-9-15)21-12-4-1-2-5-13-22-17-7-3-6-14-23-17/h8-11,17H,1-7,12-14H2,(H,19,20)
  • InChiKey: BNTAHXSRBNHLSL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(6-tetrahydropyran-2-yloxyhexoxy)benzoic acid
  • 4-[6-(2-tetrahydropyranyloxy)hexoxy]benzoic acid
  • 12N-253

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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 multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0038 0.0018
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0195 0.0952
Trypanosoma cruzi N-myristoyl transferase, putative 0.0176 0.1779 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.013 0.1295 0.2505
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0024 0.0195 0.0952
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0195 0.0952
Brugia malayi N-myristoyltransferase 2 0.0176 0.1779 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0024 0.0195 0.0952
Trichomonas vaginalis N-myristoyl transferase, putative 0.0116 0.1151 0.641
Schistosoma mansoni enoyl-CoA hydratase-related 0.0008 0.0029 0.0056
Leishmania major N-myristoyl transferase, putative 0.0176 0.1779 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0176 0.1779 0.5
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0176 0.1779 0.3463
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0176 0.1779 1
Echinococcus granulosus choline O acetyltransferase 0.0024 0.0195 0.033
Trichomonas vaginalis N-myristoyl transferase, putative 0.0176 0.1779 1
Schistosoma mansoni hypothetical protein 0.0494 0.5083 1
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0024 0.0195 0.0952
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0024 0.0195 0.0952
Loa Loa (eye worm) histone methyltransferase 0.0011 0.006 0.0179
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0024 0.0195 0.0952
Onchocerca volvulus 0.0024 0.0195 0.5947
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0024 0.0195 0.033
Trypanosoma brucei N-myristoyltransferase 0.0176 0.1779 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0024 0.0195 0.0952
Mycobacterium ulcerans naphthoate synthase 0.0967 1 1
Schistosoma mansoni hypothetical protein 0.0008 0.0029 0.0056
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0195 0.0952
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0024 0.0195 0.0952
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0024 0.0195 0.0952
Loa Loa (eye worm) hypothetical protein 0.013 0.1295 0.7235
Brugia malayi Choline O-acetyltransferase 0.0024 0.0195 0.0952
Brugia malayi Choline O-acetyltransferase 0.0024 0.0195 0.0952
Echinococcus granulosus cpg binding protein 0.0037 0.0329 0.0595
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0967 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0038 0.0018
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.006 0.0062
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0195 0.0952
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.013 0.1295 0.7235
Onchocerca volvulus 0.0024 0.0195 0.5947
Leishmania major carnitine palmitoyltransferase-like protein 0.0024 0.0195 0.0952
Onchocerca volvulus 0.0024 0.0195 0.5947
Leishmania major carnitine/choline acetyltransferase, putative 0.0024 0.0195 0.0952
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0038 0.0018
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0024 0.0195 0.0952
Schistosoma mansoni enoyl hydratase 0.0008 0.0029 0.0056
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0713 0.1403
Loa Loa (eye worm) N-myristoyltransferase 2 0.0176 0.1779 1
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0195 0.0952
Schistosoma mansoni N-myristoyltransferase 0.0176 0.1779 0.3499
Echinococcus multilocularis choline O acetyltransferase 0.0024 0.0195 0.033
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5083 1
Schistosoma mansoni choline o-acyltransferase 0.0024 0.0195 0.0384
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0024 0.0195 0.0952
Trypanosoma cruzi N-myristoyl transferase, putative 0.0176 0.1779 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0176 0.1779 0.3463
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0024 0.0195 0.0952
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0024 0.0195 0.033
Brugia malayi CXXC zinc finger family protein 0.0035 0.0309 0.1601
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0024 0.0195 0.0952
Onchocerca volvulus 0.0024 0.0195 0.5947
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.013 0.1295 0.2505
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0631 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0038 0.0074
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0024 0.0195 0.0952
Schistosoma mansoni cpg binding protein 0.0037 0.0329 0.0648
Schistosoma mansoni cpg binding protein 0.0035 0.0309 0.0608
Giardia lamblia CDC72 0.0176 0.1779 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0024 0.0195 0.0952
Schistosoma mansoni cpg binding protein 0.0037 0.0329 0.0648
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.013 0.1295 0.7235
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0309 0.1601
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5083 1
Trypanosoma brucei N-myristoyl transferase, putative 0.0176 0.1779 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.013 0.1295 0.7235
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0038 0.0018
Schistosoma mansoni choline o-acyltransferase 0.0024 0.0195 0.0384
Echinococcus multilocularis cpg binding protein 0.0037 0.0329 0.0595
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0.0195 0.0952
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0058 0.017
Onchocerca volvulus 0.0035 0.0309 1
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0176 0.1779 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0024 0.0195 0.0952
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.006 0.0062
Loa Loa (eye worm) hypothetical protein 0.0024 0.0195 0.0952
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.013 0.1295 0.7235

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.