Detailed information for compound 2000574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.441 | Formula: C22H25F3N2O3
  • H donors: 1 H acceptors: 1 LogP: 4.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)N1CC(C1)Oc1ccc(cc1)[C@@H](NC(=O)CC(F)(F)F)C
  • InChi: 1S/C22H25F3N2O3/c1-3-29-18-10-6-17(7-11-18)27-13-20(14-27)30-19-8-4-16(5-9-19)15(2)26-21(28)12-22(23,24)25/h4-11,15,20H,3,12-14H2,1-2H3,(H,26,28)/t15-/m0/s1
  • InChiKey: BHEOCTQKGHPHOS-HNNXBMFYSA-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 acetyl-CoA carboxylase beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Leishmania braziliensis 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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 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
Leishmania donovani acetyl-CoA carboxylase 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
Neospora caninum hypothetical protein 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
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Plasmodium berghei biotin carboxylase subunit of 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
Cryptosporidium hominis acetyl-CoA carboxylase 2 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
Leishmania mexicana acetyl-CoA carboxylase, putative Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical protein 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
Toxoplasma gondii acetyl-coA carboxylase ACC2 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum 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
Plasmodium knowlesi biotin carboxylase subunit of acetyl CoA carboxylase, 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
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related 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
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 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
Schistosoma japonicum ko:K01946 biotin carboxylase [EC6.3.4.14], putative 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
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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0101 1 1
Echinococcus granulosus jun protein 0.0052 0.3487 0.2115
Leishmania major acetyl-CoA carboxylase, putative 0.0101 1 1
Echinococcus multilocularis jun protein 0.0052 0.3487 0.2115
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0039 0.1741 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.6314 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0039 0.1741 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0039 0.1741 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.2208 0.0566
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0098 0.9533 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0101 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0101 1 1
Onchocerca volvulus 0.0041 0.2021 0.5
Schistosoma mansoni jun-related protein 0.0042 0.2208 0.0566
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.1741 0.1741
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.1741 0.1741
Mycobacterium ulcerans pyruvate carboxylase 0.0039 0.1741 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0039 0.1741 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.6314 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.0098 0.9533 1
Brugia malayi bZIP transcription factor family protein 0.0052 0.3487 0.1952
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0039 0.1741 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0052 0.3487 0.2115
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0039 0.1741 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0039 0.1741 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0063 0.4918 1
Chlamydia trachomatis biotin carboxylase 0.0035 0.1274 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0101 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0101 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0052 0.3487 0.2115

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 740 nM BindingDB_Patents: Enzyme Assay. Enzyme assay using human acetyl-CoA carboxylase 2 (ACC). ChEMBL. No reference

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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