Detailed information for compound 1655241

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 208.214 | Formula: C10H12N2O3
  • H donors: 2 H acceptors: 2 LogP: -0.08 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1N(O)C(=O)[C@H](C2)N
  • InChi: 1S/C10H12N2O3/c1-15-8-4-2-3-6-5-7(11)10(13)12(14)9(6)8/h2-4,7,14H,5,11H2,1H3/t7-/m0/s1
  • InChiKey: NPUNCEBASKWUPN-ZETCQYMHSA-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 aminoadipate aminotransferase Starlite/ChEMBL References
Rattus norvegicus Kynurenine/alpha-aminoadipate aminotransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum aminotransferase, putative Get druggable targets OG5_127007 All targets in OG5_127007
Candida albicans Aromatic amino acid aminotransferase I Get druggable targets OG5_127007 All targets in OG5_127007
Candida albicans Aromatic amino acid aminotransferase I Get druggable targets OG5_127007 All targets in OG5_127007
Candida albicans similar to S. cerevisiae YER152C Get druggable targets OG5_127007 All targets in OG5_127007
Toxoplasma gondii aminotransferase, putative Get druggable targets OG5_127007 All targets in OG5_127007
Candida albicans similar to S. cerevisiae YER152C Get druggable targets OG5_127007 All targets in OG5_127007

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei glutamine aminotransferase (GlnAT) Kynurenine/alpha-aminoadipate aminotransferase   425 aa 359 aa 22.6 %
Candida albicans similar to aromatic amino acid aminotransferase II Kynurenine/alpha-aminoadipate aminotransferase   425 aa 379 aa 30.1 %
Candida albicans Aromatic amino acid aminotransferase Kynurenine/alpha-aminoadipate aminotransferase   425 aa 379 aa 30.1 %
Mycobacterium ulcerans transcriptional regulator Kynurenine/alpha-aminoadipate aminotransferase   425 aa 342 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0945 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0945 1 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.0945 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0945 1 0.5
Schistosoma mansoni tyrosinase precursor 0.0945 1 0.5
Loa Loa (eye worm) tyrosinase 1 0.0945 1 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0945 1 0.5
Toxoplasma gondii aminotransferase, putative 0.0427 0 0.5
Onchocerca volvulus 0.0945 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0945 1 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0945 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0945 1 0.5
Schistosoma mansoni tyrosinase precursor 0.0945 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0945 1 0.5
Onchocerca volvulus 0.0945 1 0.5
Onchocerca volvulus 0.0945 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0945 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 572 nM Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs ChEMBL. 24900455
IC50 (binding) > 10000 nM Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs ChEMBL. 24900455
Ratio (binding) = 21.3 /M/s Ratio of Kinact to Ki for human recombinant KAT2 using L-kynurenine as substrate ChEMBL. 24900455

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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