Detailed information for compound 1448057

Basic information

Technical information
  • TDR Targets ID: 1448057
  • Name: 2-[2-(3-methylbutoxy)acetyl]oxybenzoic acid
  • MW: 266.29 | Formula: C14H18O5
  • H donors: 1 H acceptors: 3 LogP: 2.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCOCC(=O)Oc1ccccc1C(=O)O)C
  • InChi: 1S/C14H18O5/c1-10(2)7-8-18-9-13(15)19-12-6-4-3-5-11(12)14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)
  • InChiKey: RFLLIKHPLFTVJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-isopentyloxyacetyl)oxybenzoic acid
  • 2-(2-isopentyloxy-1-oxoethoxy)benzoic acid
  • 2-(2-isoamoxyacetyl)oxybenzoic acid
  • 2-[2-(3-methylbutoxy)ethanoyloxy]benzoic acid
  • MLS000039059
  • STOCK2S-60932
  • SMR000040969

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4608 0.4608
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4608 0.4608
Leishmania major threonyl-tRNA synthetase, putative 0.0096 1 1
Plasmodium vivax threonine--tRNA ligase, putative 0.0085 0.8494 1
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0096 1 1
Echinococcus granulosus Threonyl tRNA synthetase C 0.0096 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4608 0.4608
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0085 0.8494 1
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0085 0.8494 1
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0096 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4608 0.4608
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4608 0.6214
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0096 1 1
Schistosoma mansoni threonyl-tRNA synthetase 0.0076 0.7416 1
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0085 0.8494 1
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0085 0.8494 1
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0085 0.8494 1
Giardia lamblia Threonyl-tRNA synthetase 0.0085 0.8494 1
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0096 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4608 0.6214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4608 0.6214
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0085 0.8494 1
Chlamydia trachomatis threonine--tRNA ligase 0.0096 1 1
Plasmodium falciparum threonine--tRNA ligase 0.0085 0.8494 1
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0096 1 1
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0085 0.8494 0.5
Treponema pallidum threonyl-tRNA synthetase 0.0085 0.8494 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4608 0.4608
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4608 0.4608

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

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