Detailed information for compound 1658450
Basic information
Technical information
- Name: Unnamed compound
- MW: 298.249 | Formula: C12H14N2O7
-
H donors: 5
H acceptors: 6
LogP: -2.67
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(C#C)c(=O)[nH]c1=O
- InChi: 1S/C12H14N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h1,3,6-9,11,15-18H,4H2,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1
- InChiKey: DSYJZEAWLKMMLW-ZBGLXGBJSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Oryctolagus cuniculus | Glycogen phosphorylase, muscle form | 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 |
|---|---|---|---|---|---|
| Onchocerca volvulus | Glycogen phosphorylase, muscle form | 843 aa | 840 aa | 70.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.013 | 1 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 1 | 1 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 1 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 1 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0056 | 0.0868 | 0.0868 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.013 | 1 | 1 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 1 | 1 |
| Mycobacterium tuberculosis | Probable glycogen phosphorylase GlgP | 0.0056 | 0.0868 | 0.5 |
| Mycobacterium ulcerans | glycogen phosphorylase GlgP | 0.0056 | 0.0868 | 0.5 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 1 | 1 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 1 | 1 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.013 | 1 | 0.5 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.013 | 1 | 1 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 1 | 0.5 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 1 | 1 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.013 | 1 | 1 |
| Giardia lamblia | Glycogen phosphorylase | 0.013 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | = 10 % | Cytotoxicity against human HepG2 cells assessed as decrease in viability up to 500 uM after 6 hrs by MTT assay relative to control | ChEMBL. | 22770609 |
| IC50 (functional) | = 141 uM | Cytotoxicity against mouse L1210 cells after 48 hrs | ChEMBL. | 23369539 |
| IC50 (functional) | = 231 uM | Cytotoxicity against human HeLa cells after 72 hrs | ChEMBL. | 23369539 |
| IC50 (binding) | = 291.4 uM | Inhibition of glycogen phosphorylase b in human HepG2 cells after 3 hrs | ChEMBL. | 22770609 |
| Ki (binding) | = 4.7 uM | Competitive inhibition of rabbit skeletal muscle glycogen phosphorylase b using Glc-1-P as substrate | ChEMBL. | 22770609 |
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: CHEMBL2041078
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.