Detailed information for compound 230644
Basic information
Technical information
- Name: Unnamed compound
- MW: 426.351 | Formula: C21H15FN2O7
-
H donors: 3
H acceptors: 6
LogP: 2.67
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccnc(c1)C(=O)Nc1c(F)cccc1Oc1ccc(c(c1)C(=O)O)C(=O)O
- InChi: 1S/C21H15FN2O7/c1-30-11-7-8-23-16(10-11)19(25)24-18-15(22)3-2-4-17(18)31-12-5-6-13(20(26)27)14(9-12)21(28)29/h2-10H,1H3,(H,24,25)(H,26,27)(H,28,29)
- InChiKey: STILDWUGEWYVOG-UHFFFAOYSA-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 | phosphorylase, glycogen, liver | Starlite/ChEMBL | References |
| Homo sapiens | phosphorylase, glycogen | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Leishmania major | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.0261 | 0.5705 | 1 |
| Leishmania major | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Trypanosoma cruzi | GUP1, putative | 0.0042 | 0 | 0.5 |
| Trypanosoma brucei | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Leishmania major | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Giardia lamblia | Glycogen phosphorylase | 0.0261 | 0.5705 | 0.5 |
| Trypanosoma cruzi | GUP1, putative | 0.0042 | 0 | 0.5 |
| Trypanosoma cruzi | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Treponema pallidum | alginate O-acetylation protein (algI) | 0.0042 | 0 | 0.5 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0261 | 0.5705 | 1 |
| Toxoplasma gondii | acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha | 0.0042 | 0 | 0.5 |
| Toxoplasma gondii | acyl-CoA:diacylglycerol acyltransferase 1-related enzyme | 0.0042 | 0 | 0.5 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Mycobacterium tuberculosis | Probable glycogen phosphorylase GlgP | 0.0113 | 0.1852 | 0.5 |
| Plasmodium falciparum | diacylglycerol O-acyltransferase | 0.0042 | 0 | 0.5 |
| Echinococcus granulosus | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.0261 | 0.5705 | 0.5705 |
| Entamoeba histolytica | glycogenphosphorylase, putative | 0.0113 | 0.1852 | 0.3246 |
| Toxoplasma gondii | hypothetical protein | 0.0042 | 0 | 0.5 |
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.0261 | 0.5705 | 1 |
| Echinococcus granulosus | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Loa Loa (eye worm) | hypothetical protein | 0.0426 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0384 | 0.8918 | 0.8918 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5 |
| Brugia malayi | carbohydrate phosphorylase | 0.0261 | 0.5705 | 1 |
| Trypanosoma brucei | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Trypanosoma cruzi | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Plasmodium vivax | diacylglycerol O-acyltransferase, putative | 0.0042 | 0 | 0.5 |
| Mycobacterium ulcerans | glycogen phosphorylase GlgP | 0.0113 | 0.1852 | 0.5 |
| Trypanosoma cruzi | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0113 | 0.1852 | 0.1852 |
| Leishmania major | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0113 | 0.1852 | 0.3246 |
| Leishmania major | hypothetical protein, conserved | 0.0042 | 0 | 0.5 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.0261 | 0.5705 | 0.5705 |
| Schistosoma mansoni | sterol O-acyltransferase 1 | 0.0426 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.0261 | 0.5705 | 1 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0113 | 0.1852 | 0.3246 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0261 | 0.5705 | 1 |
| Echinococcus multilocularis | sterol O acyltransferase 1 | 0.0426 | 1 | 1 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.0261 | 0.5705 | 0.5705 |
| Leishmania major | glycerol uptake protein, putative | 0.0042 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 11 nM | Inhibitory activity against HLGP(human liver glycogen phosphorylase) | ChEMBL. | 14592521 |
| IC50 (binding) | = 11 nM | Inhibitory activity against HLGP(human liver glycogen phosphorylase) | ChEMBL. | 14592521 |
| IC50 (binding) | = 110 nM | Inhibitory activity against HMGP(human muscle glycogen phosphorylase) | ChEMBL. | 14592521 |
| IC50 (binding) | = 110 nM | Inhibitory activity against HMGP(human muscle glycogen phosphorylase) | ChEMBL. | 14592521 |
| Ratio (binding) | = 10 | Ratio of HMGP to that of HLGP was determined | ChEMBL. | 14592521 |
| Ratio (binding) | = 10 | Ratio of HMGP to that of HLGP was determined | ChEMBL. | 14592521 |
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: CHEMBL133603
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.