Detailed information for compound 1608319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.294 | Formula: C16H15NO5
  • H donors: 3 H acceptors: 4 LogP: 0.64 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCO/C(=C/1\C(=NC2(C1(O)C(=O)c1c2cccc1)O)C)/O
  • InChi: 1S/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,19-21H,1,8H2,2H3/b14-12+
  • InChiKey: LGEGFYQZXTWGTH-WYMLVPIESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
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
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 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 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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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 microtubule-associated protein tau 0.0833 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0273 0.2803 0.5
Echinococcus multilocularis lysosomal protective protein 0.0273 0.2803 0.2803
Echinococcus granulosus lysosomal protective protein 0.0273 0.2803 0.2803
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0273 0.2803 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0273 0.2803 0.2803
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0273 0.2803 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0273 0.2803 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0246 0.2456 0.2456
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0273 0.2803 0.5
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0273 0.2803 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0273 0.2803 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0273 0.2803 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0273 0.2803 0.5
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0246 0.2456 0.2456
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0273 0.2803 0.5
Loa Loa (eye worm) hypothetical protein 0.0273 0.2803 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0273 0.2803 0.2803

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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 (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 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) 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.

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