Detailed information for compound 415139

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.457 | Formula: C24H23N3O5
  • H donors: 1 H acceptors: 5 LogP: 3.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1oc(c(n1)CCOc1ccc(cn1)CC1(CCCO1)C(=O)O)C
  • InChi: 1S/C24H23N3O5/c1-16-20(27-22(32-16)19-6-3-17(14-25)4-7-19)9-12-30-21-8-5-18(15-26-21)13-24(23(28)29)10-2-11-31-24/h3-8,15H,2,9-13H2,1H3,(H,28,29)
  • InChiKey: YWXSUMRZNARHPW-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 peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1005 0.2614 0.1741
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1005 0.2614 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1005 0.2614 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1005 0.2614 0.2614
Brugia malayi Carboxyl transferase domain containing protein 0.2546 0.9582 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1909 0.6703 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.2638 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1005 0.2614 0.1741
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1005 0.2614 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2638 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1005 0.2614 0.2614
Entamoeba histolytica acetyl-coA carboxylase, putative 0.045 0.0105 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1005 0.2614 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.1633 0.5456 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.045 0.0105 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1005 0.2614 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2546 0.9582 0.5
Chlamydia trachomatis biotin carboxylase 0.0913 0.2197 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1005 0.2614 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2638 1 1
Schistosoma mansoni pyruvate carboxylase 0.1005 0.2614 0.2614
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1005 0.2614 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.2638 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1909 0.6703 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2638 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.1005 0.2614 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.2638 1 1

Activities

Activity type Activity value Assay description Source Reference
%max (functional) = 96 % Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone ChEMBL. 16973358
%max (functional) = 96 % Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay relative to darglitazone ChEMBL. 16973358
%max (functional) = 167 % Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331 ChEMBL. 16973358
%max (functional) = 167 % Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay relative to GW2331 ChEMBL. 16973358
EC50 (functional) = 0.028 uM Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (functional) = 0.028 uM Agonist activity at human PPAR gamma in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (functional) = 0.031 uM Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (functional) = 0.031 uM Agonist activity at human PPAR alpha in a HepG2 cells by PPAR-GAL4 transactivation assay ChEMBL. 16973358
EC50 (binding) = 0.314 uM Displacement of radiolabeled GW2331 from human PPAR alpha by SPA binding assay ChEMBL. 16973358
EC50 (binding) = 0.314 uM Displacement of radiolabeled GW2331 from human PPAR alpha by SPA binding assay ChEMBL. 16973358
Ki (binding) = 0.334 uM Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay ChEMBL. 16973358
Ki (binding) = 0.334 uM Displacement of radiolabeled darglitazone from human PPAR gamma by SPA binding assay ChEMBL. 16973358

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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