Detailed information for compound 1525219

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.413 | Formula: C18H19NO4S
  • H donors: 0 H acceptors: 3 LogP: 2.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1SC(=O)C(=C1OCCCCN1C(=O)C(=O)c2c1cccc2)C
  • InChi: 1S/C18H19NO4S/c1-11-16(12(2)24-18(11)22)23-10-6-5-9-19-14-8-4-3-7-13(14)15(20)17(19)21/h3-4,7-8,12H,5-6,9-10H2,1-2H3
  • InChiKey: WAFWYYWSWBPFEK-UHFFFAOYSA-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
Trypanosoma cruzi GUP1, putative 0.0347 0.1793 0.5
Leishmania major glycerol uptake protein, putative 0.0347 0.1793 0.5
Loa Loa (eye worm) hypothetical protein 0.0347 0.1793 0.1793
Loa Loa (eye worm) hypothetical protein 0.103 0.6179 0.6179
Loa Loa (eye worm) hhat protein 0.0347 0.1793 0.1793
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0347 0.1793 0.1793
Brugia malayi MBOAT family protein 0.0347 0.1793 0.2134
Trichomonas vaginalis transmembrane protein nessy, putative 0.0347 0.1793 0.5
Trypanosoma cruzi GUP1, putative 0.0347 0.1793 0.5
Entamoeba histolytica hypothetical protein 0.0347 0.1793 0.5
Leishmania major glycerol uptake protein, putative 0.0347 0.1793 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0347 0.1793 0.5
Loa Loa (eye worm) MBOAT family protein 0.0347 0.1793 0.1793
Entamoeba histolytica hypothetical protein, conserved 0.0347 0.1793 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.1626 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1377 0.8402 0.8053
Leishmania major hypothetical protein, conserved 0.0347 0.1793 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0347 0.1793 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1377 0.8402 0.8402
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.1793 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.1793 0.5
Loa Loa (eye worm) hypothetical protein 0.0347 0.1793 0.1793
Trypanosoma cruzi glycerol uptake protein, putative 0.0347 0.1793 0.5
Leishmania major glycerol uptake protein, putative 0.0347 0.1793 0.5
Brugia malayi MBOAT family protein 0.0347 0.1793 0.2134
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.1377 0.8402 0.5
Brugia malayi Hhat protein 0.0347 0.1793 0.2134
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0347 0.1793 0.5
Leishmania major glycerol uptake protein, putative 0.0347 0.1793 0.5
Loa Loa (eye worm) MBOAT family protein 0.0347 0.1793 0.1793
Trypanosoma brucei glycerol uptake protein, putative 0.0347 0.1793 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.1377 0.8402 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.1626 1 1
Trichomonas vaginalis porcupine, putative 0.0347 0.1793 0.5
Loa Loa (eye worm) hypothetical protein 0.1279 0.7776 0.7776
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.1377 0.8402 0.8053
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.1377 0.8402 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0347 0.1793 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0347 0.1793 0.5
Loa Loa (eye worm) hypothetical protein 0.1626 1 1
Onchocerca volvulus 0.0347 0.1793 0.5
Brugia malayi MBOAT family protein 0.0347 0.1793 0.2134
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0347 0.1793 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0347 0.1793 0.5
Loa Loa (eye worm) hypothetical protein 0.0347 0.1793 0.1793
Trypanosoma cruzi glycerol uptake protein, putative 0.0347 0.1793 0.5
Brugia malayi MBOAT family protein 0.0347 0.1793 0.2134
Brugia malayi diacylglycerol acyltransferase 0.1377 0.8402 1
Trypanosoma brucei glycerol uptake protein, putative 0.0347 0.1793 0.5
Loa Loa (eye worm) hhat protein 0.0347 0.1793 0.1793
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.1377 0.8402 0.8053
Loa Loa (eye worm) MBOAT family protein 0.0347 0.1793 0.1793
Leishmania major glycerol uptake protein, putative 0.0347 0.1793 0.5
Brugia malayi MBOAT family protein 0.0347 0.1793 0.2134
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.1377 0.8402 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM Antiplasmodial activity against Plasmodium falciparum W2 ChEMBL. 21376591
Inhibition (functional) = 33.4 % Antitubercular activity against Mycobacterium tuberculosis H37Rv at 1 ug/ml by BACTEC radiometric susceptibility assay ChEMBL. 21376591
Inhibition (functional) = 42.6 % Antitubercular activity against Mycobacterium tuberculosis H37Rv at 10 ug/ml by BACTEC radiometric susceptibility assay ChEMBL. 21376591
MIC (functional) Antitubercular activity against Mycobacterium tuberculosis H37Rv by LORA assay ChEMBL. 21376591
MIC (functional) > 128 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 21376591

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

No literature references available for this target.

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