Detailed information for compound 175207
Basic information
Technical information
- TDR Targets ID: 175207
- Name: butyl 3-[(4,5-dihydroxy-10-oxo-9H-anthracen-9 -yl)sulfanyl]propanoate
- MW: 386.461 | Formula: C21H22O5S
-
H donors: 2
H acceptors: 4
LogP: 4.49
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCOC(=O)CCSC1c2cccc(c2C(=O)c2c1cccc2O)O
- InChi: 1S/C21H22O5S/c1-2-3-11-26-17(24)10-12-27-21-13-6-4-8-15(22)18(13)20(25)19-14(21)7-5-9-16(19)23/h4-9,21-23H,2-3,10-12H2,1H3
- InChiKey: MGOATCKLHJYNFG-UHFFFAOYSA-N
Network
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Synonyms
- 3-[(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)thio]propanoic acid butyl ester
- 3-[(4,5-dihydroxy-10-keto-9H-anthracen-9-yl)thio]propionic acid butyl ester
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.1835 | 1 | 0.5 |
| Leishmania major | developmentally regulated phosphoprotein-like protein | 0.1835 | 1 | 0.5 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.1835 | 1 | 1 |
| Toxoplasma gondii | ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein | 0.0743 | 0 | 0.5 |
| Echinococcus granulosus | Pyruvate dehydrogenase lipoamide kinase | 0.1835 | 1 | 0.5 |
| Trypanosoma cruzi | developmentally regulated phosphoprotein, putative | 0.1835 | 1 | 0.5 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.1835 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1835 | 1 | 0.5 |
| Trypanosoma brucei | developmentally regulated phosphoprotein | 0.1835 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| DD (functional) | = 5.38 | Deoxyribose degradaton (DD) as micromol of malondialdehyde/mmol of deoxyribose released by 75 uM | ChEMBL. | 8759634 |
| IC50 (functional) | = 2.3 uM | Tested for antiproliferative activity against HaCaT cells | ChEMBL. | 8759634 |
| IC50 (functional) | = 2.3 uM | Tested for antiproliferative activity against HaCaT cells | ChEMBL. | 8759634 |
| IC50 (binding) | = 30 uM | Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL | ChEMBL. | 8759634 |
| IC50 (binding) | = 30 uM | Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates | ChEMBL. | 8759634 |
| IC50 (binding) | = 30 uM | Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL | ChEMBL. | 8759634 |
| IC50 (binding) | = 30 uM | Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates | ChEMBL. | 8759634 |
| pKa (ADMET) | = 5.7 | Acidity constant in aqueous solution was determined | ChEMBL. | 8759634 |
| T1/2 (ADMET) | = 2 hr | Half life of the compound in ethanol at 25 degrees celsius was determined | ChEMBL. | 8759634 |
| T1/2 (ADMET) | = 11 hr | Half life of the compound in DMSO at 25 degrees celsius was determined | ChEMBL. | 8759634 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 8759634 |
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: CHEMBL324408
- PubChem: 10667872
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.