Detailed information for compound 1960194

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.419 | Formula: C19H24N4O2
  • H donors: 1 H acceptors: 3 LogP: 4.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC[C@@H](N1c1ccnc(n1)N[C@@H](c1ccccc1)C)C(C)(C)C
  • InChi: 1S/C19H24N4O2/c1-13(14-8-6-5-7-9-14)21-17-20-11-10-16(22-17)23-15(19(2,3)4)12-25-18(23)24/h5-11,13,15H,12H2,1-4H3,(H,20,21,22)/t13-,15-/m1/s1
  • InChiKey: OWXRRGKRRBALMW-UKRRQHHQSA-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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.5 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.5 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.5 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.5 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.5 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.5 0.5
Brugia malayi Isocitrate dehydrogenase 0.0019 0.5 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37361 nM BindingDB_Patents: LC-MS Biochemical Assay. Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes). 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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