Detailed information for compound 174058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.355 | Formula: C17H14O5S
  • H donors: 3 H acceptors: 5 LogP: 2.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCSC1c2cccc(c2C(=O)c2c1cccc2O)O
  • InChi: 1S/C17H14O5S/c18-11-5-1-3-9-14(11)16(22)15-10(4-2-6-12(15)19)17(9)23-8-7-13(20)21/h1-6,17-19H,7-8H2,(H,20,21)
  • InChiKey: GUNMEMJYQALAQF-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
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 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 granulosus arachidonate 5 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
Schistosoma mansoni 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
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0545 1 1
Echinococcus multilocularis acetylcholinesterase 0.0545 1 1
Echinococcus granulosus acetylcholinesterase 0.0545 1 1
Echinococcus granulosus acetylcholinesterase 0.0545 1 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0142 0.1106 0.1106
Echinococcus multilocularis carboxylesterase 5A 0.0545 1 1
Onchocerca volvulus 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0545 1 1
Brugia malayi Choline O-acetyltransferase 0.0142 0.1106 0.1106
Mycobacterium tuberculosis Carboxylesterase LipT 0.0092 0 0.5
Schistosoma mansoni lipoxygenase 0.01 0.0164 0.0164
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0092 0 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0142 0.1106 0.1106
Loa Loa (eye worm) hypothetical protein 0.0142 0.1106 0.1106
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0545 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0092 0 0.5
Brugia malayi Choline O-acetyltransferase 0.0142 0.1106 0.1106
Onchocerca volvulus 0.0092 0 0.5
Onchocerca volvulus 0.0092 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0092 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0545 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0545 1 1
Echinococcus granulosus choline O acetyltransferase 0.0142 0.1106 0.1106
Echinococcus granulosus carboxylesterase 5A 0.0545 1 1
Brugia malayi Carboxylesterase family protein 0.0545 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.111 0.111
Loa Loa (eye worm) hypothetical protein 0.0545 1 1
Schistosoma mansoni lipoxygenase 0.0142 0.111 0.111
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.111 0.111
Schistosoma mansoni choline o-acyltransferase 0.0142 0.1106 0.1106

Activities

Activity type Activity value Assay description Source Reference
DD (functional) = 6.34 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) = 2 uM Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL ChEMBL. 8759634
IC50 (binding) = 2 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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