Detailed information for compound 1952548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.392 | Formula: C18H22N4O3
  • H donors: 2 H acceptors: 4 LogP: 2.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](Nc1nccc(n1)N1C(=O)OC([C@@H]1c1ccccc1)(C)C)C
  • InChi: 1S/C18H22N4O3/c1-12(11-23)20-16-19-10-9-14(21-16)22-15(13-7-5-4-6-8-13)18(2,3)25-17(22)24/h4-10,12,15,23H,11H2,1-3H3,(H,19,20,21)/t12-,15-/m0/s1
  • InChiKey: ZWVVYTLTWDSSDG-WFASDCNBSA-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
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus multilocularis Glutaredoxin protein 5 0.0023 0.0112 0.0112
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0023 0.0114 0.0114
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0075 0.0075
Brugia malayi p70 ribosomal S6 kinase beta 0.0035 0.0233 0.0233
Entamoeba histolytica PH domain containing protein kinase, putative 0.0025 0.0138 0.5363
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0984 1 1
Trichomonas vaginalis AGC family protein kinase 0.0014 0.0023 0.005
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0023 0.0114 0.0114
Mycobacterium tuberculosis Hypothetical protein 0.0468 0.4693 0.4654
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0023 0.0114 0.004
Mycobacterium ulcerans thymidylate synthase 0.0984 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Brugia malayi hypothetical protein 0.0468 0.4693 0.4693
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Toxoplasma gondii AGC kinase 0.0035 0.0233 0.016
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0025 0.0138 0.0064
Echinococcus multilocularis rac serine:threonine kinase 0.0025 0.0138 0.0138
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0075 0.0075
Entamoeba histolytica protein kinase 2, putative 0.0023 0.0114 0.4453
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0035 0.0233 0.0233
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Brugia malayi Protein kinase domain containing protein 0.0037 0.0257 0.0257
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0075 0.0075
Echinococcus multilocularis nervana 2 0.0023 0.0112 0.0112
Trypanosoma cruzi Protein kinase B 0.0025 0.0138 0.0064
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0984 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0023 0.0112 0.0112
Echinococcus granulosus nervana 2 0.0023 0.0112 0.0112
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Entamoeba histolytica protein kinase, putative 0.0037 0.0257 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0023 0.0112 0.0112
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0075 0.0075
Trichomonas vaginalis conserved hypothetical protein 0.0468 0.4693 1
Echinococcus multilocularis thymidylate synthase 0.0984 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0025 0.0138 0.0138
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0023 0.0114 0.004
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Echinococcus multilocularis nervana 2 0.0023 0.0112 0.0112
Schistosoma mansoni serine/threonine-protein kinase 0.0025 0.0138 0.0138
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0023 0.0114 0.004
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0984 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.0984 1 1
Giardia lamblia Kinase, AGC PKA 0.0023 0.0114 0.5
Echinococcus granulosus serine threonine protein kinase nrc 0.0023 0.0114 0.0114
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Onchocerca volvulus 0.0984 1 0.5
Echinococcus granulosus serine/threonine protein kinase 0.0025 0.0138 0.0138
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Echinococcus granulosus thymidylate synthase 0.0984 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0075 0.0075
Entamoeba histolytica protein kinase, putative 0.0037 0.0257 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0075 0.0075
Trypanosoma brucei rac serine-threonine kinase, putative 0.0037 0.0257 0.0184
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Echinococcus granulosus nervana 2 0.0023 0.0112 0.0112
Echinococcus granulosus Glutaredoxin protein 5 0.0023 0.0112 0.0112
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0468 0.4693 0.4654
Entamoeba histolytica protein kinase, putative 0.0035 0.0233 0.909
Trichomonas vaginalis AGC family protein kinase 0.0037 0.0257 0.0547
Loa Loa (eye worm) AGC/AKT protein kinase 0.0037 0.0257 0.0257
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0984 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0025 0.0138 0.5363

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50000 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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