Detailed information for compound 460150

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.416 | Formula: C17H19N3O3S
  • H donors: 2 H acceptors: 2 LogP: 2.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)NC(C#Cc1cnc(s1)Oc1ccc(cc1)OC(C)C)C
  • InChi: 1S/C17H19N3O3S/c1-11(2)22-13-5-7-14(8-6-13)23-17-19-10-15(24-17)9-4-12(3)20-16(18)21/h5-8,10-12H,1-3H3,(H3,18,20,21)
  • InChiKey: LRSCSGPYXXDPKF-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 yoelii acetyl-CoA carboxylase 1 precursor-related 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 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
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 ACC1 Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum hypothetical protein 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 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
Brugia malayi Carboxyl transferase domain containing 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
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 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
Candida albicans 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
Plasmodium falciparum biotin carboxylase subunit of 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
Plasmodium berghei 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
Neospora caninum hypothetical protein 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 mansoni 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
Trypanosoma cruzi 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
Loa Loa (eye worm) 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 ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], 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
Leishmania major 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
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 brucei ingi protein (ORF1) 0.0024 0.0003 0.0003
Chlamydia trachomatis biotin carboxylase 0.0035 0.0414 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0669 0.0669
Schistosoma mansoni DNA polymerase gamma 0.0098 0.2689 0.9511
Echinococcus multilocularis hypothetical protein 0.0098 0.2689 0.9511
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.1803 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0543 0.0543
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0028 0.0142 0.0142
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0669 0.0669
Schistosoma mansoni hypothetical protein 0.0082 0.2119 0.7385
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0003 0.0003
Leishmania major carboxylase, putative 0.0039 0.0543 0.0543
Schistosoma mansoni acetyl-CoA carboxylase 0.0101 0.2819 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0098 0.2691 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0039 0.0543 0.0543
Trypanosoma brucei unspecified product 0.0024 0.0003 0.0003
Trypanosoma brucei unspecified product 0.0025 0.0063 0.0063
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0028 0.0142 0.0142
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0039 0.0543 0.1497
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0028 0.0142 0.0142
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0101 0.2819 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0003 0.0003
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.4281 0.4281
Giardia lamblia DNA polymerase alpha subunit A 0.0046 0.0806 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0142 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0101 0.2819 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0073 0.1803 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0101 0.2819 0.2819
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0003 0.0003
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.1003 0.1003
Entamoeba histolytica hypothetical protein, conserved 0.0028 0.0142 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0543 0.0543
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0054 0.1107 0.3606
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0044 0.0736 0.085
Trypanosoma brucei RNA helicase, putative 0.0082 0.2119 0.2119
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0039 0.0543 0.1497
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0028 0.0142 0.0142
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0054 0.1107 0.3606
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0028 0.0142 0.0142
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0669 0.0669
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0039 0.0543 0.5
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0669 0.0669
Mycobacterium ulcerans hypothetical protein 0.0158 0.4861 1
Brugia malayi DNA polymerase I family protein 0.0098 0.2689 0.999
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0054 0.1107 0.3606
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0101 0.2819 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0101 0.2819 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0039 0.0543 0.1497
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0299 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0028 0.0142 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.4281 0.4281
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0028 0.0142 0.0142
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.4861 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0039 0.0543 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0028 0.0142 0.0142
Toxoplasma gondii hypothetical protein 0.0048 0.0893 0.154
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0039 0.0543 0.0543
Brugia malayi Carboxyl transferase domain containing protein 0.0098 0.2691 1
Schistosoma mansoni pyruvate carboxylase 0.0039 0.0543 0.1497
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.4281 0.4281
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0074 0.1843 0.5
Echinococcus granulosus DNA polymerase subunit gamma 0.0098 0.2689 0.9511
Leishmania major acetyl-CoA carboxylase, putative 0.0101 0.2819 0.2819
Trypanosoma cruzi acetyl-CoA carboxylase 0.0063 0.1419 0.1419
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0039 0.0543 0.0543
Loa Loa (eye worm) hypothetical protein 0.0098 0.2689 0.9976
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0039 0.0543 0.1497

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.037 uM Inhibition of ACC2 ChEMBL. 17234407
IC50 (binding) = 0.037 uM Inhibition of ACC2 ChEMBL. 17234407
IC50 (binding) > 30 uM Inhibition of ACC1 ChEMBL. 17234407
IC50 (binding) > 30 uM Inhibition of ACC1 ChEMBL. 17234407

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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