Detailed information for compound 1945551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.525 | Formula: C23H32N4O3
  • H donors: 1 H acceptors: 3 LogP: 3.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC2(CCN1C(=O)c1cc(C)c3c(c1)cn[nH]3)CCN(C2)C(=O)OC(C)(C)C
  • InChi: 1S/C23H32N4O3/c1-15-10-17(11-18-13-24-25-19(15)18)20(28)27-9-7-23(12-16(27)2)6-8-26(14-23)21(29)30-22(3,4)5/h10-11,13,16H,6-9,12,14H2,1-5H3,(H,24,25)
  • InChiKey: GVBCUWFZVPUNCH-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
Rattus norvegicus Acetyl-CoA carboxylase 1 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
Schistosoma mansoni acetyl-CoA carboxylase 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 infantum 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
Leishmania major 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
Schistosoma japonicum 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
Trypanosoma brucei gambiense 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
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related 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 knowlesi 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
Plasmodium berghei 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
Loa Loa (eye worm) carboxyl transferase domain-containing protein 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
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
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 congolense acetyl-CoA carboxylase 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
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 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
Leishmania braziliensis 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
Brugia malayi Carboxyl transferase domain containing 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
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
Schistosoma mansoni acetyl-CoA carboxylase 0.0203 0.9761 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0027 0.0571 0.0541
Loa Loa (eye worm) hypothetical protein 0.0031 0.0754 0.0754
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0077 0.318 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.0196 0.9389 0.9389
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.6824 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0754 0.0754
Loa Loa (eye worm) hypothetical protein 0.0039 0.1182 0.1182
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0077 0.318 0.3202
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0077 0.318 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0027 0.0571 0.0927
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0077 0.318 0.3226
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0077 0.318 0.5531
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0027 0.0571 0.1676
Loa Loa (eye worm) hypothetical protein 0.0018 0.008 0.008
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0027 0.0571 0.0507
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0077 0.318 1
Brugia malayi intermediate filament protein 0.0031 0.0754 0.0754
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0027 0.0571 0.1676
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0196 0.9389 0.9389
Schistosoma mansoni pyruvate carboxylase 0.0077 0.318 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.5712 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.2132 0.2132
Schistosoma mansoni hypothetical protein 0.0039 0.1182 0.117
Schistosoma mansoni lamin 0.0031 0.0754 0.0729
Trypanosoma brucei acetyl-CoA carboxylase 0.0203 0.9761 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0571 0.0541
Loa Loa (eye worm) hypothetical protein 0.003 0.0724 0.0724
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.2132 0.2132
Schistosoma mansoni hypothetical protein 0.0018 0.008 0.0035
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.6824 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0077 0.318 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0077 0.318 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0077 0.318 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0077 0.318 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.008 0.008
Schistosoma mansoni lamin 0.0031 0.0754 0.0729
Schistosoma mansoni intermediate filament proteins 0.0031 0.0754 0.0729
Trypanosoma brucei unspecified product 0.0051 0.1792 0.1798
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0035 0.0943 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0027 0.0571 0.1676
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0077 0.318 1
Mycobacterium ulcerans pyruvate carboxylase 0.0077 0.318 1
Leishmania major carboxylase, putative 0.0077 0.318 0.3226
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0203 0.9761 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0027 0.0571 0.1676
Schistosoma mansoni hypothetical protein 0.0018 0.008 0.0035
Brugia malayi Latrophilin receptor protein 2 0.0018 0.008 0.008
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0754 0.0754
Echinococcus granulosus lamin 0.0031 0.0754 0.0696
Toxoplasma gondii pyruvate carboxylase 0.0077 0.318 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0027 0.0571 0.1676
Schistosoma mansoni hypothetical protein 0.0018 0.008 0.0035
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0027 0.0571 0.0541
Echinococcus multilocularis lamin 0.0031 0.0754 0.0696
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0571 0.0927
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.2132 0.2132
Schistosoma mansoni hypothetical protein 0.0018 0.008 0.0035
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.2132 0.2132
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0027 0.0571 0.0507
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0077 0.318 0.5531
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0754 0.0754
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0027 0.0571 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0571 0.0927
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0077 0.318 0.3226
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.1182 0.1182
Echinococcus granulosus intermediate filament protein 0.0031 0.0754 0.0696
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0027 0.0571 0.1676
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0027 0.0571 0.0541
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0077 0.318 0.3226
Chlamydia trachomatis biotin carboxylase 0.007 0.2807 1
Echinococcus multilocularis musashi 0.0031 0.0754 0.0696
Leishmania major acetyl-CoA carboxylase, putative 0.0203 0.9761 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0203 0.9761 1
Echinococcus granulosus lamin dm0 0.0031 0.0754 0.0696
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0077 0.318 0.3202
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.008 0.008
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0203 0.9761 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0035 0.0943 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.0754 0.0696
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0027 0.0571 0.0541
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0203 0.9761 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0077 0.318 0.3226

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.9 uM Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 26411795
IC50 (binding) = 9.3 uM Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 26411795
IC50 (binding) > 14 uM Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay ChEMBL. 26411795
IC50 (binding) > 17 uM Inhibition of recombinant human ACC2 expressed in CHO cells by fluorescence polarization assay ChEMBL. 26411795

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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