Detailed information for compound 175630

Basic information

Technical information
  • TDR Targets ID: 175630
  • Name: methyl 2-[(4,5-dihydroxy-10-oxo-9H-anthracen- 9-yl)sulfanyl]acetate
  • MW: 330.355 | Formula: C17H14O5S
  • H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CSC1c2cccc(c2C(=O)c2c1cccc2O)O
  • InChi: 1S/C17H14O5S/c1-22-13(20)8-23-17-9-4-2-6-11(18)14(9)16(21)15-10(17)5-3-7-12(15)19/h2-7,17-19H,8H2,1H3
  • InChiKey: RZFYIGVCTVZWAJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)thio]acetic acid methyl ester
  • methyl 2-[(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)sulfanyl]ethanoate
  • 2-[(4,5-dihydroxy-10-keto-9H-anthracen-9-yl)thio]acetic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482

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
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.2033 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.2033 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.2033 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.2033 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.2033 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.2033 1 0.5
Trypanosoma brucei protein kinase, putative 0.2033 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2033 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.2033 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2033 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.2033 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2033 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.2033 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.2033 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2033 1 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.0222 0.0222
Echinococcus multilocularis mitogen activated protein kinase 0.2033 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.2033 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2033 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2033 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2033 1 0.5

Activities

Activity type Activity value Assay description Source Reference
DD (functional) = 4.89 Deoxyribose degradaton (DD) as micromol of malondialdehyde/mmol of deoxyribose released by 75 uM ChEMBL. 8759634
IC50 (functional) = 1.9 uM Tested for antiproliferative activity against HaCaT cells ChEMBL. 8759634
IC50 (functional) = 1.9 uM Tested for antiproliferative activity against HaCaT cells ChEMBL. 8759634
IC50 (binding) = 13 uM Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL ChEMBL. 8759634
IC50 (binding) = 13 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 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates 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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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