Detailed information for compound 893678

Basic information

Technical information
  • TDR Targets ID: 893678
  • Name: 5-hydroxy-2-(oxolane-2-carbonylamino)benzoic acid
  • MW: 251.235 | Formula: C12H13NO5
  • H donors: 3 H acceptors: 4 LogP: 1.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCO1)Nc1ccc(cc1C(=O)O)O
  • InChi: 1S/C12H13NO5/c14-7-3-4-9(8(6-7)12(16)17)13-11(15)10-2-1-5-18-10/h3-4,6,10,14H,1-2,5H2,(H,13,15)(H,16,17)
  • InChiKey: ZSAPGTYWLKVNEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-hydroxy-2-(tetrahydrofuran-2-carbonylamino)benzoic acid
  • 5-hydroxy-2-[[oxo-(2-tetrahydrofuranyl)methyl]amino]benzoic acid
  • 5-hydroxy-2-(oxolan-2-ylcarbonylamino)benzoic acid
  • 5-Hydroxy-2-[(tetrahydro-furan-2-carbonyl)-amino]-benzoic acid
  • BAS 06636651
  • MLS001206209
  • SMR000523687
  • STK223881

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Schistosoma mansoni gliotactin 0.0122 0.0999 0.0999
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0122 0.0999 0.0999
Echinococcus multilocularis acetylcholinesterase 0.072 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0122 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.072 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.072 1 1
Loa Loa (eye worm) carboxylesterase 0.072 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0122 0.0999 0.5
Onchocerca volvulus 0.0122 0.0999 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0122 0.0999 0.0999
Echinococcus granulosus acetylcholinesterase 0.072 1 1
Onchocerca volvulus 0.0122 0.0999 0.5
Brugia malayi Carboxylesterase family protein 0.0122 0.0999 0.0999
Echinococcus granulosus para nitrobenzyl esterase 0.0122 0.0999 0.0999
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0122 0.0999 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Brugia malayi Carboxylesterase family protein 0.072 1 1
Brugia malayi Carboxylesterase family protein 0.0122 0.0999 0.0999
Loa Loa (eye worm) carboxylesterase 0.0122 0.0999 0.0999
Echinococcus granulosus BC026374 protein S09 family 0.0122 0.0999 0.0999
Schistosoma mansoni neuroligin 3 (S09 family) 0.0122 0.0999 0.0999
Onchocerca volvulus 0.0122 0.0999 0.5
Echinococcus granulosus neuroligin 0.0122 0.0999 0.0999
Onchocerca volvulus 0.0122 0.0999 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Trichomonas vaginalis spcc417.12 protein, putative 0.0122 0.0999 0.5
Echinococcus multilocularis neuroligin 0.0122 0.0999 0.0999
Brugia malayi Carboxylesterase family protein 0.0122 0.0999 0.0999
Echinococcus granulosus acetylcholinesterase 0.072 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Echinococcus multilocularis BC026374 protein (S09 family) 0.0122 0.0999 0.0999
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0122 0.0999 0.0999
Echinococcus granulosus carboxylesterase 5A 0.072 1 1
Onchocerca volvulus 0.0122 0.0999 0.5
Brugia malayi Carboxylesterase family protein 0.0122 0.0999 0.0999
Schistosoma mansoni acetylcholinesterase 0.0122 0.0999 0.0999
Echinococcus multilocularis carboxylesterase 5A 0.072 1 1
Loa Loa (eye worm) hypothetical protein 0.072 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.072 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0122 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Echinococcus multilocularis para nitrobenzyl esterase 0.0122 0.0999 0.0999
Echinococcus multilocularis acetylcholinesterase 0.072 1 1
Loa Loa (eye worm) carboxylesterase 0.0122 0.0999 0.0999
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3346 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0999 0.0999
Brugia malayi hypothetical protein 0.0122 0.0999 0.0999
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0122 0.0999 0.0999

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.4668 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) 79.4328 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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