Detailed information for compound 1838091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.395 | Formula: C18H24N2O3
  • H donors: 0 H acceptors: 2 LogP: 2.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(C)cc(c1C1C(=O)N2N(C1=O)CCOCC2)CC
  • InChi: 1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3
  • InChiKey: QHUWVQWAKAJLTJ-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
Zea mays Acetyl-CoA carboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-CoA carboxylase ACC1 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01946 biotin carboxylase [EC6.3.4.14], putative Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium hominis acetyl-CoA carboxylase 2 Get druggable targets OG5_127493 All targets in OG5_127493
Loa Loa (eye worm) carboxyl transferase domain-containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma cruzi acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Toxoplasma gondii acetyl-coA carboxylase ACC2 Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Candida albicans acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania braziliensis acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], putative Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Brugia malayi Carboxyl transferase domain containing protein Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum Acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania infantum acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania major acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Echinococcus granulosus acetyl coenzyme A carboxylase 1 Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei gambiense acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania mexicana acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma mansoni acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium knowlesi biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Cryptosporidium parvum acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis Get druggable targets OG5_127493 All targets in OG5_127493
Trypanosoma brucei acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related Get druggable targets OG5_127493 All targets in OG5_127493
Leishmania donovani acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor Acetyl-CoA carboxylase   109 aa 92 aa 27.2 %
Trypanosoma cruzi acetyl-CoA carboxylase, putative Acetyl-CoA carboxylase   109 aa 101 aa 59.4 %
Onchocerca volvulus Acetyl-CoA carboxylase   109 aa 109 aa 29.4 %
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain Acetyl-CoA carboxylase   109 aa 109 aa 26.6 %
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain Acetyl-CoA carboxylase   109 aa 109 aa 26.6 %
Onchocerca volvulus Acetyl-CoA carboxylase   109 aa 109 aa 57.8 %
Dictyostelium discoideum propanoyl-CoA:carbon dioxide ligase beta subunit Acetyl-CoA carboxylase   109 aa 110 aa 25.4 %
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component Acetyl-CoA carboxylase   109 aa 109 aa 28.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0904 0.3702 1
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.078 0.3113 0.8409
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.078 0.3113 0.3113
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.078 0.3113 0.3113
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.078 0.3113 0.3113
Schistosoma mansoni pyruvate dehydrogenase 0.2106 0.9411 0.9411
Schistosoma mansoni pyruvate dehydrogenase 0.2106 0.9411 0.9411

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 110 nM Inhibition of Zea mays (maize) chloroplastic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting ChEMBL. 20533380
IC50 (binding) = 16900 nM Inhibition of Zea mays (maize) cytosolic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting ChEMBL. 20533380

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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