Detailed information for compound 1946696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.472 | Formula: C21H28N4O3
  • H donors: 1 H acceptors: 3 LogP: 3.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ncnc(c1C)N1CC[C@H](C1)Oc1ccc(cc1)[C@@H](NC(=O)C)C
  • InChi: 1S/C21H28N4O3/c1-5-27-21-14(2)20(22-13-23-21)25-11-10-19(12-25)28-18-8-6-17(7-9-18)15(3)24-16(4)26/h6-9,13,15,19H,5,10-12H2,1-4H3,(H,24,26)/t15-,19+/m0/s1
  • InChiKey: PRYSYDWVSRGZSN-HNAYVOBHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma japonicum 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
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
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
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 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
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
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
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
Plasmodium yoelii acetyl-CoA carboxylase 1 precursor-related 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 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
Plasmodium berghei biotin carboxylase subunit of acetyl CoA carboxylase, putative 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 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
Leishmania major 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
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
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 ACC2 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
Loa Loa (eye worm) hypothetical protein 0.0076 0.2765 0.2765
Toxoplasma gondii ran binding protein 0.0076 0.2765 0.2129
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0076 0.2765 0.2129
Loa Loa (eye worm) hypothetical protein 0.0076 0.2765 0.2765
Mycobacterium ulcerans pyruvate carboxylase 0.0039 0.0808 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0039 0.0808 0.2921
Trypanosoma brucei unspecified product 0.0025 0.0109 0.0265
Echinococcus granulosus zinc finger protein Ran binding 0.0076 0.2765 0.2129
Trypanosoma cruzi WLM domain containing protein, putative 0.0076 0.2765 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0101 0.412 0.3603
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.2765 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0098 0.3932 0.3932
Schistosoma mansoni zinc finger protein 0.0076 0.2765 0.2129
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0076 0.2765 0.2129
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0076 0.2765 1
Leishmania major hypothetical protein, conserved 0.0076 0.2765 0.671
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.2765 0.671
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0101 0.412 0.3603
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0039 0.0808 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0039 0.0808 0.196
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.2765 1
Schistosoma mansoni hypothetical protein 0.0076 0.2765 0.2129
Loa Loa (eye worm) hypothetical protein 0.0076 0.2765 0.2765
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0076 0.2765 0.2765
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0039 0.0808 1
Echinococcus multilocularis ring and YY1 binding protein 0.0076 0.2765 0.2129
Brugia malayi Carboxyl transferase domain containing protein 0.0098 0.3932 0.3932
Schistosoma mansoni TRABID protein (C64 family) 0.0076 0.2765 0.2129
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0076 0.2765 0.2765
Leishmania major hypothetical protein, conserved 0.0076 0.2765 0.671
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0039 0.0808 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0076 0.2765 0.2765
Leishmania major carboxylase, putative 0.0039 0.0808 0.196
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0039 0.0808 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0076 0.2765 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0076 0.2765 1
Leishmania major hypothetical protein, conserved 0.0076 0.2765 0.671
Echinococcus granulosus ring and YY1 binding protein 0.0076 0.2765 0.2129
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.2765 1
Schistosoma mansoni RNA binding protein 0.0076 0.2765 0.2129
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0076 0.2765 0.2129
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0076 0.2765 0.0167
Trypanosoma cruzi acetyl-CoA carboxylase 0.0063 0.2082 0.7531
Leishmania major hypothetical protein, conserved 0.0076 0.2765 0.671
Loa Loa (eye worm) hypothetical protein 0.0076 0.2765 0.2765
Loa Loa (eye worm) hypothetical protein 0.0076 0.2765 0.2765
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0076 0.2765 0.671
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0808 0.196
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0076 0.2765 0.2765
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0039 0.0808 0.2921
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0101 0.412 0.3603
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0076 0.2765 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0076 0.2765 1
Brugia malayi YY1-associated factor 2 0.0076 0.2765 0.2765
Trypanosoma brucei acetyl-CoA carboxylase 0.0101 0.412 1
Echinococcus multilocularis zinc finger protein Ran binding 0.0076 0.2765 0.2129
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0039 0.0808 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0101 0.412 0.3603
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0076 0.2765 0.2129
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.2765 0.671
Leishmania major acetyl-CoA carboxylase, putative 0.0101 0.412 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0076 0.2765 0.2129
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0101 0.412 0.3603
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0076 0.2765 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0039 0.0808 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0039 0.0808 1
Leishmania major hypothetical protein, conserved 0.0076 0.2765 0.671
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0076 0.2765 0.671
Schistosoma mansoni fusion 0.0076 0.2765 0.2129
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0039 0.0808 0.196

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 394 nM BindingDB_Patents: Spectrophotometric 384 Well Assay. Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/mL BSA, 3.75 mM reduced L-glutathione, 15 U/mL lactate dehydrogenase, 0.5 mM phosphoenolpyruvate. 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.