Detailed information for compound 1622676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.418 | Formula: C21H25BrN4O2S
  • H donors: 3 H acceptors: 2 LogP: 4.07 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCCC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)Br)C
  • InChi: 1S/C21H25BrN4O2S/c1-26(2)14-4-3-5-19(27)23-17-10-12-18(13-11-17)24-21(29)25-20(28)15-6-8-16(22)9-7-15/h6-13H,3-5,14H2,1-2H3,(H,23,27)(H2,24,25,28,29)
  • InChiKey: NWWFPYSNQAXIIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Carboxyl transferase domain containing protein 0.0863 0.9603 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0341 0.2983 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0341 0.2983 1
Schistosoma mansoni pyruvate carboxylase 0.0341 0.2983 0.2839
Chlamydia trachomatis biotin carboxylase 0.0309 0.2586 1
Toxoplasma gondii pyruvate carboxylase 0.0341 0.2983 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0341 0.2983 0.2839
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.0149 0.0499
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0341 0.2983 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0863 0.9603 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0341 0.2983 0.5074
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.0149 0.0499
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0341 0.2983 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.0554 0.5683 1
Mycobacterium ulcerans pyruvate carboxylase 0.0341 0.2983 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0895 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0647 0.6868 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0895 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0895 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0153 0.0599 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0341 0.2983 0.2839
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0121 0.0202 0.0678
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.0149 0.0499
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0341 0.2983 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0153 0.0599 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0341 0.2983 0.2839
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0121 0.0202 0.0678
Trypanosoma brucei acetyl-CoA carboxylase 0.0895 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0341 0.2983 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0121 0.0202 0.0678
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0647 0.6868 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0895 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0341 0.2983 1
Leishmania major acetyl-CoA carboxylase, putative 0.0895 1 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0121 0.0202 0.0678
Trypanosoma brucei unspecified product 0.0224 0.1504 0.1329
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.0149 0.0499
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0341 0.2983 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0341 0.2983 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0121 0.0202 0.0678
Leishmania major carboxylase, putative 0.0341 0.2983 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0341 0.2983 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0341 0.2983 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0341 0.2983 0.5074

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 39500 nM Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 62100 nM Inhibition Assay BINDINGDB. 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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