Detailed information for compound 258350

Basic information

Technical information
  • TDR Targets ID: 258350
  • Name: (1R)-1-[4-[4-(4,6-diethylpyrimidin-2-yl)piper azin-1-yl]pyrimidin-2-yl]ethanol
  • MW: 342.439 | Formula: C18H26N6O
  • H donors: 1 H acceptors: 5 LogP: 2.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(CC)nc(n1)N1CCN(CC1)c1ccnc(n1)[C@H](O)C
  • InChi: 1S/C18H26N6O/c1-4-14-12-15(5-2)21-18(20-14)24-10-8-23(9-11-24)16-6-7-19-17(22-16)13(3)25/h6-7,12-13,25H,4-5,8-11H2,1-3H3/t13-/m1/s1
  • InChiKey: HVOHTAPRGVZQAG-CYBMUJFWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1R)-1-[4-[4-(4,6-diethyl-2-pyrimidinyl)-1-piperazinyl]-2-pyrimidinyl]ethanol
  • (1R)-1-[4-[4-(4,6-diethylpyrimidin-2-yl)piperazino]pyrimidin-2-yl]ethanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sorbitol dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans likely Zinc-binding dehydrogenase, one of two genes similar to S. cerevisiae YAL061W and BDH1 (YAL060W) butanediol dehydrogenase Get druggable targets OG5_126928 All targets in OG5_126928
Leishmania donovani d-xylulose reductase, putative Get druggable targets OG5_126928 All targets in OG5_126928
Leishmania mexicana d-xylulose reductase, putative Get druggable targets OG5_126928 All targets in OG5_126928
Leishmania major d-xylulose reductase, putative Get druggable targets OG5_126928 All targets in OG5_126928
Leishmania infantum d-xylulose reductase, putative Get druggable targets OG5_126928 All targets in OG5_126928
Leishmania braziliensis d-xylulose reductase, putative Get druggable targets OG5_126928 All targets in OG5_126928
Entamoeba histolytica NADP-dependent alcohol dehydrogenase Get druggable targets OG5_126928 All targets in OG5_126928
Candida albicans similar to P.stipitis xylitol dehydrogenase (XYL2), and to S. cerevisiae SOR1 (YJR159W) sorbitol dehydrogenase Get druggable targets OG5_126928 All targets in OG5_126928
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126928 All targets in OG5_126928
Mycobacterium ulcerans short-chain dehydrogenase Get druggable targets OG5_126928 All targets in OG5_126928
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) sorbitol dehydrogenase 357 aa 355 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Alcohol dehydrogenase class III 0.0011 0 0.5
Mycobacterium tuberculosis Possible dehydrogenase 0.0011 0 0.5
Schistosoma mansoni zinc binding dehydrogenase 0.0011 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0011 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0011 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0011 0 0.5
Mycobacterium leprae Probable oxidireductase 0.0011 0 0.5
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Probable alcohol dehydrogenase AdhA 0.0011 0 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0011 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0011 0 0.5
Mycobacterium tuberculosis Possible dehydrogenase 0.0011 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0011 0 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0011 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0011 0 0.5
Mycobacterium ulcerans short-chain dehydrogenase 0.0067 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Mycobacterium tuberculosis S-nitrosomycothiol reductase MscR 0.0011 0 0.5
Mycobacterium tuberculosis Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein) 0.0011 0 0.5
Mycobacterium tuberculosis Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin) 0.0011 0 0.5
Leishmania major d-xylulose reductase, putative 0.0067 1 1
Trypanosoma cruzi oxidoreductase, putative 0.0011 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase FadB5 0.0011 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0011 0 0.5
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0011 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0011 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0011 0 0.5
Toxoplasma gondii quinone oxidoreductase, putative 0.0011 0 0.5
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0011 0 0.5
Mycobacterium tuberculosis Probable alcohol dehydrogenase Adh 0.0011 0 0.5
Mycobacterium leprae Probable alcohol dehydrogenase AdhA 0.0011 0 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0011 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0011 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Mycobacterium tuberculosis Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin) 0.0011 0 0.5
Mycobacterium tuberculosis Probable NADP-dependent alcohol dehydrogenase AdhC 0.0011 0 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0011 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0011 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0011 0 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0011 0 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0011 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0011 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Mycobacterium leprae PROBABLE NADP-DEPENDENT ALCOHOL DEHYDROGENASE ADHC 0.0011 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0011 0 0.5
Onchocerca volvulus Putative alcohol dehydrogenase 0.0011 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0011 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.08 uM Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH) ChEMBL. 11784155
IC50 (binding) = 0.08 uM Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH) ChEMBL. 11784155

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.