Detailed information for compound 1581796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.586 | Formula: C30H31N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1cccc(c1)N1CCN(CC1)C(=O)c1c2ccccc2cc2c1cccc2)CC
  • InChi: 1S/C30H31N3O2/c1-3-31(4-2)29(34)24-12-9-13-25(21-24)32-16-18-33(19-17-32)30(35)28-26-14-7-5-10-22(26)20-23-11-6-8-15-27(23)28/h5-15,20-21H,3-4,16-19H2,1-2H3
  • InChiKey: KWLZPERNJAGQKZ-UHFFFAOYSA-N  

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 alpha Starlite/ChEMBL References
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
Loa Loa (eye worm) carboxyl transferase domain-containing protein 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 mansoni 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
Trypanosoma cruzi 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
Neospora caninum hypothetical protein 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
Leishmania major 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
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
Trypanosoma congolense acetyl-CoA carboxylase Get druggable targets OG5_127493 All targets in OG5_127493
Schistosoma japonicum 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 japonicum ko:K01961 acetyl-CoA carboxylase [EC6.4.1.2], 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
Cryptosporidium hominis acetyl-CoA carboxylase 2 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
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 ko:K01946 biotin carboxylase [EC6.3.4.14], 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 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
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
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
Candida albicans 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

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 carnitine O-palmitoyltransferase II, putative 0.1422 0.1691 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0902 0.104 0.6132
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0077 0.0009 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0902 0.104 0.6132
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0203 0.0166 0.0304
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0077 0.0009 0.5
Onchocerca volvulus 0.0902 0.104 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.1422 0.1691 0.3257
Brugia malayi Choline O-acetyltransferase 0.0902 0.104 0.0898
Leishmania major carnitine/choline acetyltransferase, putative 0.0902 0.104 0.1997
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.0096 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.0069 0.0117
Schistosoma mansoni choline o-acyltransferase 0.0902 0.104 1
Onchocerca volvulus 0.0902 0.104 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0902 0.104 0.1997
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.1422 0.1691 0.3257
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0203 0.0166 0.0304
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0077 0.0009 0.5
Onchocerca volvulus 0.0902 0.104 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0902 0.104 0.1997
Loa Loa (eye worm) hypothetical protein 0.0902 0.104 0.0898
Schistosoma mansoni acetyl-CoA carboxylase 0.0203 0.0166 0.1522
Trypanosoma cruzi hypothetical protein, conserved 0.0902 0.104 0.1997
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0902 0.104 0.1997
Trypanosoma cruzi hypothetical protein, conserved 0.0902 0.104 0.1997
Loa Loa (eye worm) hypothetical protein 0.8062 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0077 0.0009 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0077 0.0009 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0902 0.104 0.0898
Trypanosoma brucei acetyl-CoA carboxylase 0.0203 0.0166 0.0934
Trypanosoma cruzi hypothetical protein, conserved 0.0902 0.104 0.1997
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0902 0.104 0.0898
Loa Loa (eye worm) choline O-acetyltransferase 0.0902 0.104 0.0898
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0902 0.104 0.1997
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.4205 0.5174 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0077 0.0009 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0902 0.104 0.6132
Onchocerca volvulus 0.0902 0.104 0.5
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0902 0.104 0.6132
Leishmania major acetyl-CoA carboxylase, putative 0.0203 0.0166 0.0304
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.4205 0.5174 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0203 0.0166 1
Echinococcus granulosus choline O acetyltransferase 0.0902 0.104 0.1997
Trypanosoma cruzi hypothetical protein, conserved 0.0902 0.104 0.1997
Echinococcus multilocularis choline O acetyltransferase 0.0902 0.104 0.1997
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.1422 0.1691 0.3257
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0203 0.0166 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1422 0.1691 0.1559
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.0096 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.1422 0.1691 0.3257
Schistosoma mansoni choline o-acyltransferase 0.0902 0.104 1
Mycobacterium ulcerans pyruvate carboxylase 0.0077 0.0009 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0902 0.104 0.1997
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0902 0.104 0.1997
Brugia malayi Choline O-acetyltransferase 0.0902 0.104 0.0898
Chlamydia trachomatis biotin carboxylase 0.007 0 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.4205 0.5174 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.4205 0.5174 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0077 0.0009 0.5
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.1422 0.1691 0.1559
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.4205 0.5174 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 220 nM Inhibition of human ACC2 ChEMBL. 21944854
IC50 (binding) = 1000 nM Inhibition of human ACC1 ChEMBL. 21944854

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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