Detailed information for compound 1233762

Basic information

Technical information
  • TDR Targets ID: 1233762
  • Name: E544-0239
  • MW: 533.041 | Formula: C28H25ClN4O3S
  • H donors: 2 H acceptors: 5 LogP: 5.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCc1cnc(c2c1Cc1c(SCC(=O)Nc3cc(C)cc(c3)C)nc(nc1O2)c1cccc(c1)Cl)C
  • InChi: 1S/C28H25ClN4O3S/c1-15-7-16(2)9-21(8-15)31-24(35)14-37-28-23-11-22-19(13-34)12-30-17(3)25(22)36-27(23)32-26(33-28)18-5-4-6-20(29)10-18/h4-10,12,34H,11,13-14H2,1-3H3,(H,31,35)
  • InChiKey: AGRIJZGUAKRPCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00122396-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0507 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.1331 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1331 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0963 0.6669 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0507 0.2536 0.1741
Brugia malayi Carboxyl transferase domain containing protein 0.1285 0.9578 0.5
Chlamydia trachomatis biotin carboxylase 0.0461 0.2114 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0507 0.2536 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0507 0.2536 1
Mycobacterium ulcerans pyruvate carboxylase 0.0507 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1331 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0507 0.2536 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.1331 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0963 0.6669 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1331 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0507 0.2536 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.1331 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0507 0.2536 0.1741
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0227 0 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0824 0.5408 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0507 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0227 0 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1285 0.9578 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0507 0.2536 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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.

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