Detailed information for compound 957344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.466 | Formula: C22H25N5O2
  • H donors: 1 H acceptors: 4 LogP: 1.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cnc2c(c1)[nH]cc2)N1CCC2(CC1)CC(=O)c1c(C2)cnn1C(C)C
  • InChi: 1S/C22H25N5O2/c1-14(2)27-20-16(13-25-27)10-22(11-19(20)28)4-7-26(8-5-22)21(29)15-9-18-17(24-12-15)3-6-23-18/h3,6,9,12-14,23H,4-5,7-8,10-11H2,1-2H3
  • InChiKey: QOPWTEZWCHPGGC-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
Homo sapiens acetyl-CoA carboxylase alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein 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
Schistosoma japonicum Acetyl-CoA carboxylase, 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
Cryptosporidium hominis acetyl-CoA carboxylase 2 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
Brugia malayi Carboxyl transferase domain containing 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 hypothetical 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
Plasmodium vivax 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
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
Trypanosoma brucei gambiense 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
Leishmania donovani acetyl-CoA carboxylase 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
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
Leishmania braziliensis 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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 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:K01961 acetyl-CoA carboxylase [EC6.4.1.2], 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 major acetyl-CoA carboxylase, putative 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
Cryptosporidium parvum acetyl-CoA carboxylase like biotin dependent carboxylase involved in fatty acid biosynthesis Get druggable targets OG5_127493 All targets in OG5_127493
Neospora caninum 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
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
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0256 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0121 0.2729 0.2441
Onchocerca volvulus Protein ultraspiracle homolog 0.0256 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0077 0.0381 0.5
Brugia malayi nuclear hormone receptor 0.0256 1 1
Brugia malayi steroid hormone receptor 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.3508 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0256 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.4111 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0147 0.4111 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0256 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0256 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0256 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0077 0.0381 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0256 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0256 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0256 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.2729 0.2441
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0256 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0203 0.7117 0.7003
Schistosoma mansoni RAR-like nuclear receptor 0.0256 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0256 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0256 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0121 0.2729 0.2441
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0135 0.3508 0.325
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0256 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0256 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0256 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0135 0.3508 0.1071
Mycobacterium ulcerans pyruvate carboxylase 0.0077 0.0381 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0256 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0121 0.2729 0.2441
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0256 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.0203 0.7117 1
Brugia malayi hypothetical protein 0.0135 0.3508 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0256 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0135 0.3508 0.325
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0256 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0256 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0256 1 1
Schistosoma mansoni thyroid hormone receptor 0.0256 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0256 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0203 0.7117 1
Schistosoma mansoni coup transcription factor 0.0256 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0121 0.2729 0.2441
Echinococcus granulosus FTZ F1 alpha 0.0256 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0256 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0256 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0135 0.3508 0.1071
Onchocerca volvulus 0.0256 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.0196 0.6736 0.5511
Schistosoma mansoni retinoic acid receptor RXR 0.0256 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0121 0.2729 0.2441
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0256 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0121 0.2729 0.2441
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0135 0.3508 0.325
Trypanosoma cruzi acetyl-CoA carboxylase 0.0126 0.2973 1
Brugia malayi Steroid receptor seven-up type 2 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0256 1 1
Brugia malayi hypothetical protein 0.0135 0.3508 0.1071
Echinococcus granulosus Nuclear hormone receptor HR96 0.0121 0.2729 0.2441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.2729 0.2441
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0256 1 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0203 0.7117 0.7003
Echinococcus granulosus nuclear receptor nhr 48 0.0121 0.2729 0.2441
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0077 0.0381 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0077 0.0381 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0256 1 1
Schistosoma mansoni nuclear receptor 0.0121 0.2729 0.2441
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0256 1 1
Schistosoma mansoni thyroid hormone receptor 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0256 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0256 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0077 0.0381 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0121 0.2729 0.2441
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.3508 0.1071
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0121 0.2729 0.2441
Loa Loa (eye worm) hypothetical protein 0.0135 0.3508 0.1071
Echinococcus multilocularis ecdysone induced protein 78C 0.0256 1 1
Schistosoma mansoni nuclear receptor 0.0121 0.2729 0.2441
Brugia malayi nuclear receptor NHR-88 0.0256 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0121 0.2729 0.2441
Chlamydia trachomatis biotin carboxylase 0.007 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0256 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0077 0.0381 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0196 0.6736 0.5511
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0135 0.3508 0.1071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0256 1 1
Schistosoma mansoni nuclear hormone receptor 0.0121 0.2729 0.2441
Brugia malayi nuclear receptor RXR 0.0135 0.3508 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0121 0.2729 0.2441
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0256 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0256 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0256 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.3508 0.1071
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0203 0.7117 0.7003
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0121 0.2729 0.2441
Loa Loa (eye worm) hypothetical protein 0.0135 0.3508 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0256 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0203 0.7117 1
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0256 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0203 0.7117 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0256 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0256 1 1
Schistosoma mansoni zinc finger protein 0.0121 0.2729 0.2441
Echinococcus granulosus thyroid hormone receptor alpha 0.0121 0.2729 0.2441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0256 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0135 0.3508 0.325
Echinococcus multilocularis FTZ F1 alpha 0.0256 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0077 0.0381 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 26 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. 25423286
IC50 (binding) = 23 nM Inhibition of human recombinant ACC2 after 1 hr by transcreener assay ChEMBL. 25423286
IC50 (binding) = 41 nM Inhibition of human recombinant ACC1 after 1 hr by transcreener assay ChEMBL. 25423286
IC50 (binding) = 29 uM Inhibition of human ERG channel by patch-clamp assay ChEMBL. 25423286

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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