Detailed information for compound 1462722

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.411 | Formula: C19H17F6N3O4S
  • H donors: 3 H acceptors: 5 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C1(CCN(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)C(=O)O
  • InChi: 1S/C19H17F6N3O4S/c20-18(21,22)17(32,19(23,24)25)12-9-27-15(33-12)28-6-4-16(5-7-28,14(26)31)11-3-1-2-10(8-11)13(29)30/h1-3,8-9,32H,4-7H2,(H2,26,31)(H,29,30)
  • InChiKey: WNFAQVLTRONMFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus malonyl-CoA decarboxylase Starlite/ChEMBL References
Homo sapiens malonyl-CoA decarboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei gambiense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Brugia malayi putative malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania mexicana malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania braziliensis malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania major malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania infantum malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma congolense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania donovani malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
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 monoglyceride lipase, putative 0.0692 0.4078 1
Loa Loa (eye worm) hypothetical protein 0.1123 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0692 0.4078 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0692 0.4078 0.5
Plasmodium vivax PST-A protein 0.0692 0.4078 0.5
Plasmodium falciparum esterase, putative 0.0692 0.4078 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.1123 1 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0692 0.4078 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0692 0.4078 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0692 0.4078 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1008 0.8419 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0692 0.4078 0.5
Mycobacterium ulcerans lysophospholipase 0.0692 0.4078 0.5
Plasmodium falciparum lysophospholipase, putative 0.0692 0.4078 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.1123 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0692 0.4078 0.5
Plasmodium falciparum lysophospholipase, putative 0.0692 0.4078 0.5
Leishmania major monoglyceride lipase, putative 0.0692 0.4078 1
Schistosoma mansoni amidase 0.1123 1 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0692 0.4078 0.5
Plasmodium falciparum lysophospholipase, putative 0.0692 0.4078 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0692 0.4078 1
Mycobacterium ulcerans hypothetical protein 0.0692 0.4078 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.1123 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0692 0.4078 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0692 0.4078 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0692 0.4078 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0692 0.4078 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0692 0.4078 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1123 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1123 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 150 nM Inhibition of MCD in mouse hepatocytes by whole cell assay ChEMBL. 20832306
IC50 (binding) = 0.5 nM Inhibition of human MCD ChEMBL. 20832306

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

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.