Detailed information for compound 458610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 196.266 | Formula: C10H12O2S
  • H donors: 1 H acceptors: 2 LogP: 2.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@]1(SC(=O)C=C1O)/C=C(/C=C)\C
  • InChi: 1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4-6,11H,1H2,2-3H3/b7-6+/t10-/m0/s1
  • InChiKey: KTIHHBYQAPHEJW-FGEFZZPRSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0577 0.1455 0.1455
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0577 0.1455 0.1455
Onchocerca volvulus 0.0577 0.1455 0.1455
Echinococcus multilocularis serotonin transporter 0.3399 1 1
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Plasmodium vivax amine transporter, putative 0.0577 0.1455 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0577 0.1455 0.1455
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0577 0.1455 0.1455
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.3399 1 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Loa Loa (eye worm) hypothetical protein 0.146 0.413 0.413
Loa Loa (eye worm) hypothetical protein 0.3399 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Schistosoma mansoni sodium/chloride dependent transporter 0.0577 0.1455 0.1455
Loa Loa (eye worm) norepinephrine transporter 0.3399 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.3399 1 1
Onchocerca volvulus 0.3399 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0577 0.1455 0.1455
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0577 0.1455 0.1455
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0577 0.1455 0.1455
Echinococcus granulosus sodium and chloride dependent glycine 0.0577 0.1455 0.1455
Loa Loa (eye worm) hypothetical protein 0.3399 1 1
Onchocerca volvulus 0.0577 0.1455 0.1455
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0577 0.1455 0.1455
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Echinococcus multilocularis sodium and chloride dependent glycine 0.0577 0.1455 0.1455
Treponema pallidum sodium- and chloride- dependent transporter 0.3399 1 0.5
Plasmodium falciparum amino acid transporter, putative 0.0577 0.1455 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0577 0.1455 1
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0577 0.1455 0.1455
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Echinococcus multilocularis sodium and chloride dependent glycine 0.0577 0.1455 0.1455
Toxoplasma gondii hypothetical protein 0.0577 0.1455 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0577 0.1455 0.1455
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0577 0.1455 1
Schistosoma mansoni sodium/chloride dependent transporter 0.3399 1 1
Plasmodium vivax hypothetical protein, conserved 0.0577 0.1455 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0577 0.1455 0.5
Brugia malayi hypothetical protein 0.0577 0.1455 0.1455
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0577 0.1455 0.1455
Onchocerca volvulus 0.0577 0.1455 0.1455
Echinococcus granulosus serotonin transporter 0.3399 1 1
Trypanosoma cruzi MFS transporter, putative 0.0096 0 0.5
Toxoplasma gondii hypothetical protein 0.0577 0.1455 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0577 0.1455 0.1455
Plasmodium falciparum transporter, putative 0.0577 0.1455 0.5
Schistosoma mansoni sodium-dependent amino acid transporter 0.0577 0.1455 0.1455
Brugia malayi prostaglandin transporter 0.146 0.413 0.413
Loa Loa (eye worm) hypothetical protein 0.3399 1 1
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0577 0.1455 0.1455
Loa Loa (eye worm) serotonin transporter b 0.3399 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0577 0.1455 0.1455
Onchocerca volvulus Putative organic anion transporter 0.146 0.413 0.413
Loa Loa (eye worm) hypothetical protein 0.0577 0.1455 0.1455
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0577 0.1455 0.1455
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0577 0.1455 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0577 0.1455 0.1455

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19 ug ml-1 Inhibition of type1 FAS in HepG2 cells ChEMBL. 17507223
IC50 (binding) = 96.8 uM Inhibition of FASN in human HepG2 cells ChEMBL. 21726077
MIC (functional) 0 Antimicrobial activity against Haemophilus influenzae IID983 ChEMBL. 17507223
MIC (functional) 0 Antimicrobial activity against Bacteroides fragilis GAI5560 ChEMBL. 17507223
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Staphylococcus aureus ChEMBL. 17507223
MIC (functional) > 128 ug ml-1 Antimicrobial activity against Moraxella catarrhalis ATCC25238 ChEMBL. 17507223

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.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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