Detailed information for compound 1253439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.402 | Formula: C18H17F6N3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C1(CCN(CC1)c1ncc(s1)C(C(F)(F)F)(C(F)(F)F)O)c1ccccc1
  • InChi: 1S/C18H17F6N3O2S/c19-17(20,21)16(29,18(22,23)24)12-10-26-14(30-12)27-8-6-15(7-9-27,13(25)28)11-4-2-1-3-5-11/h1-5,10,29H,6-9H2,(H2,25,28)
  • InChiKey: RDLYYFLHBTZARE-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
Homo sapiens malonyl-CoA decarboxylase Starlite/ChEMBL References
Mus musculus 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
Leishmania major malonyl-coa decarboxylase-like protein 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
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
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
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
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
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
Giardia lamblia Kinase, CMGC CDK 0.0042 0.0005 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0005 0.0005
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1008 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1008 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0042 0.0005 0.5
Plasmodium falciparum protein kinase 5 0.0042 0.0005 0.5
Echinococcus multilocularis cyclin dependent kinase 5 0.0042 0.0005 0.5
Echinococcus granulosus cyclin dependent kinase 1 0.0042 0.0005 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0005 0.5
Echinococcus granulosus cyclin dependent kinase 0.0042 0.0005 0.5
Leishmania major malonyl-coa decarboxylase-like protein 0.0396 0.3666 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0396 0.3666 1
Echinococcus multilocularis cyclin dependent kinase 0.0042 0.0005 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0005 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.0005 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0396 0.3666 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0042 0.0005 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0005 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0005 0.0005
Loa Loa (eye worm) STAT protein 0.0837 0.8236 0.8236
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0005 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0005 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0042 0.0005 0.0005
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0005 0.5
Plasmodium vivax protein kinase Crk2 0.0042 0.0005 0.5
Giardia lamblia Kinase, CMGC CDK 0.0042 0.0005 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0005 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0396 0.3666 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.0005 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.0042 0.0005 0.5
Brugia malayi STAT protein, DNA binding domain containing protein 0.0837 0.8236 0.8235

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -5.7 % Antiobesity activity in C57B6N mouse assessed as change in chronic food intake at 100 mg/kg, po ChEMBL. 20832306
Activity (functional) = -5.5 % Antiobesity activity in C57B6N mouse assessed as change in body weight at 30 mg/kg, po ChEMBL. 20832306
Activity (functional) = -2.4 % Antiobesity activity in C57B6N mouse assessed as change in chronic food intake at 30 mg/kg, po ChEMBL. 20832306
Activity (functional) = 14.3 % Antiobesity activity in C57B6N mouse assessed as change in body weight at 100 mg/kg, po ChEMBL. 20832306
Activity (functional) = 29 % Antiobesity activity in C57B6N mouse assessed as change in hyphalamic malonyl-coA level at 30 mg/kg, po ChEMBL. 20832306
Activity (functional) = 41 % Antidiabetic activity in C57B6N mouse assessed as blood glucose correction at 30 mg/kg, po ChEMBL. 20832306
Activity (functional) = 60 % Antidiabetic activity in C57B6N mouse assessed as decrease in beta-hydroxybutyrate at 30 mg/kg, po ChEMBL. 20832306
Activity (functional) = 70 % Antiobesity activity in C57B6N mouse assessed as change in hyphalamic malonyl-coA level at 100 mg/kg, po ChEMBL. 20832306
EC50 (binding) = 1100 nM Inhibition of MCD in mouse hepatocytes by whole cell assay ChEMBL. 20832306
IC50 (binding) = 4.9 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.

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