Detailed information for compound 414940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.438 | Formula: C19H20N2O4S
  • H donors: 1 H acceptors: 2 LogP: 2.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(C#Cc1cnc(s1)Oc1ccc(cc1)OC1COCC1)C
  • InChi: 1S/C19H20N2O4S/c1-13(21-14(2)22)3-8-18-11-20-19(26-18)25-16-6-4-15(5-7-16)24-17-9-10-23-12-17/h4-7,11,13,17H,9-10,12H2,1-2H3,(H,21,22)
  • InChiKey: YXYNZTFEXNUEGP-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 acetyl-CoA carboxylase beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum 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 parvum acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum 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
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 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
Leishmania major 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
Trypanosoma congolense acetyl-CoA carboxylase 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
Cryptosporidium hominis acetyl-CoA carboxylase 2 Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum hypothetical 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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 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:K01946 biotin carboxylase [EC6.3.4.14], 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
Plasmodium berghei biotin carboxylase subunit of acetyl CoA carboxylase, putative 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
Leishmania mexicana acetyl-CoA carboxylase, putative 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
Schistosoma japonicum ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], putative 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
Plasmodium vivax biotin carboxylase subunit of 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
Plasmodium knowlesi biotin carboxylase subunit of acetyl CoA carboxylase, putative 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 brucei gambiense acetyl-CoA carboxylase, putative 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
Schistosoma japonicum Acetyl-CoA carboxylase, putative 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.194 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0039 0.0535 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0039 0.0535 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0101 0.3072 1
Loa Loa (eye worm) POT family protein 0.0179 0.6194 0.4618
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0101 0.3072 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0039 0.0535 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0039 0.0535 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0101 0.3072 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0273 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0039 0.0535 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0039 0.0535 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0101 0.3072 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.194 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0039 0.0535 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0101 0.3072 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0535 0.1741
Trypanosoma cruzi acetyl-CoA carboxylase 0.0063 0.1511 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0039 0.0535 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0535 0.1741
Brugia malayi POT family protein 0.0179 0.6194 0.4618
Trypanosoma brucei acetyl-CoA carboxylase 0.0101 0.3072 1
Leishmania major acetyl-CoA carboxylase, putative 0.0101 0.3072 1
Chlamydia trachomatis biotin carboxylase 0.0035 0.0391 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.37 uM Inhibition of human recombinant ACC2 ChEMBL. 16973360
IC50 (binding) = 0.37 uM Inhibition of human recombinant ACC2 ChEMBL. 16973360
IC50 (binding) > 30 uM Inhibition of human recombinant ACC1 ChEMBL. 16973360
IC50 (binding) > 30 uM Inhibition of human recombinant ACC1 ChEMBL. 16973360
Ratio IC50 (binding) > 82 Selectivity for human ACC2 over human ACC1 ChEMBL. 16973360

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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