Detailed information for compound 415231
Basic information
Technical information
- Name: Unnamed compound
- MW: 440.398 | Formula: C20H24O11
-
H donors: 4
H acceptors: 7
LogP: -1.36
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)O[C@H]2[C@@]3([C@@H](O)C(=O)O2)[C@@H]([C@@H](C1OC4=O)O)C(C)(C)C
- InChi: 1S/C20H24O11/c1-5-12(24)28-11-8(22)19-14(26)29-10-6(21)7(16(2,3)4)17(20(10,19)18(5,11)27)9(23)13(25)30-15(17)31-19/h5-11,15,21-23,27H,1-4H3/t5-,6+,7+,8+,9+,10?,11+,15+,17+,18-,19-,20-/m1/s1
- InChiKey: SDFUECHWMIWNAG-ANJFEFBOSA-N
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 | glycine receptor, alpha 1 | Starlite/ChEMBL | References |
| Homo sapiens | glycine receptor, alpha 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | excitatory GABA receptor EXP-1A | glycine receptor, alpha 1 | 449 aa | 441 aa | 29.5 % |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | glycine receptor, alpha 2 | 452 aa | 428 aa | 30.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0145 | 0.0129 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase PIF1 | 0.1385 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0145 | 0.0129 | 0.0129 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1385 | 1 | 0.5 |
| Brugia malayi | glutamate-gated chloride channel alpha3A subunit, putative | 0.0131 | 0.0019 | 0.1437 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.0145 | 0.0129 | 0.0129 |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | 0.0145 | 0.0129 | 0.0129 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF6, putative | 0.1385 | 1 | 0.5 |
| Brugia malayi | Cation transporter family protein | 0.0145 | 0.0129 | 1 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.1385 | 1 | 0.5 |
| Entamoeba histolytica | DNA repair and recombination protein, putative | 0.1385 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.0145 | 0.0129 | 0.0129 |
| Loa Loa (eye worm) | GABA receptor subunit | 0.0131 | 0.0019 | 0.1437 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0145 | 0.0129 | 0.0129 |
| Loa Loa (eye worm) | hypothetical protein | 0.0131 | 0.0019 | 0.1437 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.1385 | 1 | 0.5 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0145 | 0.0129 | 0.0129 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF6 | 0.1385 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.1385 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.0145 | 0.0129 | 0.0129 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0145 | 0.0129 | 0.0129 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.1385 | 1 | 0.5 |
| Giardia lamblia | Rrm3p helicase | 0.1385 | 1 | 0.5 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.1385 | 1 | 0.5 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.0145 | 0.0129 | 0.0129 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF7 | 0.1385 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0145 | 0.0129 | 0.0129 |
| Loa Loa (eye worm) | glutamate-gated chloride channel alpha3A subunit | 0.0145 | 0.0129 | 1 |
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | 0.0145 | 0.0129 | 0.0129 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0145 | 0.0129 | 0.0129 |
| Schistosoma mansoni | hypothetical protein | 0.1385 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = -5.6 | Activity at human alpha1betaGlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = -5.3 | Activity at human alpha1GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = -5.1 | Activity at human alpha2GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = 1.7 uM | Activity at human alpha1GlyR expressed in HEK293 cells assessed as inhibition of 300 uM glycine-induced current by whole-cell patch clamp experiment | ChEMBL. | 17352465 |
| IC50 (binding) | = 1.7 uM | Activity at human alpha1GlyR expressed in HEK293 cells assessed as inhibition of 300 uM glycine-induced current by whole-cell patch clamp experiment | ChEMBL. | 17352465 |
| IC50 (binding) | = 2.4 uM | Activity at human alpha1betaGlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = 2.4 uM | Activity at human alpha1GlyR expressed in HEK293 cells assessed as inhibition of 30 uM glycine-induced current by whole-cell patch clamp experiment | ChEMBL. | 17352465 |
| IC50 (binding) | = 2.4 uM | Activity at human alpha1betaGlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = 2.4 uM | Activity at human alpha1GlyR expressed in HEK293 cells assessed as inhibition of 30 uM glycine-induced current by whole-cell patch clamp experiment | ChEMBL. | 17352465 |
| IC50 (binding) | = 4.7 uM | Activity at human alpha1GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = 4.7 uM | Activity at human alpha1GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = 5.9 uM | Activity at human alpha1GlyR expressed in HEK293 cells assessed as inhibition of 3000 uM glycine-induced current by whole-cell patch clamp experiment | ChEMBL. | 17352465 |
| IC50 (binding) | = 5.9 uM | Activity at human alpha1GlyR expressed in HEK293 cells assessed as inhibition of 3000 uM glycine-induced current by whole-cell patch clamp experiment | ChEMBL. | 17352465 |
| IC50 (binding) | = 8.2 uM | Activity at human alpha2GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| IC50 (binding) | = 8.2 uM | Activity at human alpha2GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| Log IC50 (binding) | = 5.1 | Activity at human alpha2GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| Log IC50 (binding) | = 5.3 | Activity at human alpha1GlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
| Log IC50 (binding) | = 5.6 | Activity at human alpha1betaGlyR expressed in HEK293 cells by FMP assay | ChEMBL. | 17352465 |
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.
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
- ChEMBL: CHEMBL221821
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.