Detailed information for compound 2198594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.083 | Formula: C25H24BrN5O2S
  • H donors: 1 H acceptors: 4 LogP: 4.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(s1)C(=O)N([C@H]1CCC[C@H](C1)n1c(nc2c1ccc(c2)C(=O)N)c1ccccn1)C
  • InChi: InChI=1S/C25H24BrN5O2S/c1-30(25(33)21-10-11-22(26)34-21)16-5-4-6-17(14-16)31-20-9-8-15(23(27)32)13-19(20)29-24(31)18-7-2-3-12-28-18/h2-3,7-13,16-17H,4-6,14H2,1H3,(H2,27,32)/t16-,17+/m0/s1
  • InChiKey: ZWBFKMCZJAWJPY-DLBZAZTESA-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 branched chain amino-acid transaminase 2, mitochondrial References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Candida albicans N terminus of likely Branched-chain Amino acid Transaminase CaP19.797 Get druggable targets OG5_126731 All targets in OG5_126731
Trichomonas vaginalis subgroup IIIi aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Loa Loa (eye worm) branched-chain amino acid aminotransferase Get druggable targets OG5_126731 All targets in OG5_126731
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE Get druggable targets OG5_126731 All targets in OG5_126731
Trypanosoma congolense branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate Get druggable targets OG5_126731 All targets in OG5_126731
Trypanosoma brucei gambiense branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Leishmania braziliensis branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Candida albicans Branched-chain amino acid transaminase Get druggable targets OG5_126731 All targets in OG5_126731
Mycobacterium ulcerans branched-chain amino acid aminotransferase Get druggable targets OG5_126731 All targets in OG5_126731
Candida albicans similar to S. cerevisiae branched-chain amino acid transaminase BAT2 (YJR148W) expressed during stationary phase Get druggable targets OG5_126731 All targets in OG5_126731
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE Get druggable targets OG5_126731 All targets in OG5_126731
Trypanosoma brucei gambiense branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Leishmania mexicana branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Trypanosoma brucei branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Candida albicans N terminus of likely Branched-chain Amino acid Transaminase CaP19.797 Get druggable targets OG5_126731 All targets in OG5_126731
Trypanosoma brucei branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Entamoeba histolytica branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Toxoplasma gondii Branched-chain-amino-acid aminotransferase Get druggable targets OG5_126731 All targets in OG5_126731
Leishmania major branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Leishmania mexicana branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Leishmania infantum branched-chain amino acid aminotransferase, putative Get druggable targets OG5_126731 All targets in OG5_126731
Neospora caninum Branched-chain-amino-acid aminotransferase (EC 2.6.1.42), related Get druggable targets OG5_126731 All targets in OG5_126731
Brugia malayi Branched-chain amino acid aminotransferase, cytosolic, putative Get druggable targets OG5_126731 All targets in OG5_126731

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
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.0115 0.5 0.5
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.0115 0.5 0.5
Entamoeba histolytica branched-chain amino acid aminotransferase, putative 0.0115 0.5 0.5
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0115 0.5 0.5
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.0115 0.5 0.5
Leishmania major branched-chain amino acid aminotransferase, putative 0.0115 0.5 0.5
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0115 0.5 0.5
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.0115 0.5 0.5
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.0115 0.5 0.5
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.0115 0.5 0.5
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.0115 0.5 0.5
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.0115 0.5 0.5
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0115 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.7 Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay ChEMBL. 27096045

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.