Detailed information for compound 1854034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.309 | Formula: C16H14N4O
  • H donors: 1 H acceptors: 2 LogP: 1.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1Cc2cc(ccc2n2c1nnc2)Oc1ccccc1
  • InChi: 1S/C16H14N4O/c17-14-9-11-8-13(21-12-4-2-1-3-5-12)6-7-15(11)20-10-18-19-16(14)20/h1-8,10,14H,9,17H2
  • InChiKey: YVBNPYJCXOEMTB-UHFFFAOYSA-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 No 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0647 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0647 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0647 1 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0647 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0647 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0647 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0647 1 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0647 1 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0647 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0647 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0647 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0647 1 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0647 1 0.5
Brugia malayi Isocitrate dehydrogenase 0.0647 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0647 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0647 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0647 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0647 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0647 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 122 nM Inhibition of KAT2 (unknown origin) ChEMBL. No reference
Ki (binding) = 0.0167 uM Inhibition of KAT2 (unknown origin) ChEMBL. No reference
Kinact (binding) = 0.0203 /min Inhibition of KAT2 (unknown origin) ChEMBL. No reference
Ratio (binding) = 2160 /M/s Ratio of Kinact to Ki for KAT2 (unknown origin) ChEMBL. No reference
T1/2 (ADMET) = 138 min Half life in human hepatocytes 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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