Detailed information for compound 1424567

Basic information

Technical information
  • TDR Targets ID: 1424567
  • Name: 4-methyl-2-morpholin-4-yl-5-nitro-6-piperidin -1-ylpyrimidine
  • MW: 307.348 | Formula: C14H21N5O3
  • H donors: 0 H acceptors: 4 LogP: 1.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1c(C)nc(nc1N1CCCCC1)N1CCOCC1
  • InChi: 1S/C14H21N5O3/c1-11-12(19(20)21)13(17-5-3-2-4-6-17)16-14(15-11)18-7-9-22-10-8-18/h2-10H2,1H3
  • InChiKey: GMZKKELVJFEXPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methyl-2-morpholino-5-nitro-6-(1-piperidyl)pyrimidine
  • 4-methyl-2-morpholino-5-nitro-6-piperidino-pyrimidine
  • 4-methyl-2-morpholin-4-yl-5-nitro-6-piperidin-1-yl-pyrimidine
  • 4-[4-methyl-5-nitro-6-(1-piperidinyl)-2-pyrimidinyl]morpholine
  • MLS000662794
  • SMR000270248
  • ZINC04143240
  • Oprea1_673930
  • ChemDiv1_009391
  • EU-0077271
  • STOCK2S-55499

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.1741 0.1741
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1602 0.165
Schistosoma mansoni tar DNA-binding protein 0.0384 0.9711 1
Echinococcus multilocularis GPCR, family 2 0.0079 0.1741 0.1793
Loa Loa (eye worm) hypothetical protein 0.0249 0.6181 0.6181
Schistosoma mansoni tar DNA-binding protein 0.0384 0.9711 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0353 1
Schistosoma mansoni hypothetical protein 0.0079 0.1741 0.1793
Loa Loa (eye worm) hypothetical protein 0.017 0.4126 0.4126
Echinococcus multilocularis mothers against decapentaplegic 5 0.0027 0.0389 0.04
Brugia malayi Smad1 0.0027 0.0389 0.0389
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0137 0.0141
Brugia malayi MH2 domain containing protein 0.0027 0.0389 0.0389
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0353 1
Brugia malayi Latrophilin receptor protein 2 0.0079 0.1741 0.1741
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1602 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0137 0.0141
Loa Loa (eye worm) hypothetical protein 0.0179 0.437 0.437
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1602 0.5
Brugia malayi TAR-binding protein 0.0384 0.9711 0.9711
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0249 0.6181 0.6181
Echinococcus granulosus TGF beta signal transducer SmadC 0.0027 0.0389 0.04
Echinococcus granulosus GPCR family 2 0.0079 0.1741 0.1793
Loa Loa (eye worm) Smad1 0.0027 0.0389 0.0389
Brugia malayi MH1 domain containing protein 0.0015 0.0075 0.0075
Echinococcus granulosus mothers against decapentaplegic 5 0.0027 0.0389 0.04
Brugia malayi MH1 domain containing protein 0.0027 0.0389 0.0389
Loa Loa (eye worm) TAR-binding protein 0.0384 0.9711 0.9711
Brugia malayi RNA binding protein 0.0384 0.9711 0.9711
Echinococcus granulosus smad 0.0027 0.0389 0.04
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0353 0.147
Schistosoma mansoni hypothetical protein 0.017 0.4126 0.4249
Echinococcus multilocularis Smad4 0.0027 0.0389 0.04
Brugia malayi latrophilin 2 splice variant baaae 0.017 0.4126 0.4126
Echinococcus granulosus tar DNA binding protein 0.0384 0.9711 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0353 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.437 1
Loa Loa (eye worm) RNA binding protein 0.0384 0.9711 0.9711
Schistosoma mansoni hypothetical protein 0.0079 0.1741 0.1793
Loa Loa (eye worm) MH2 domain-containing protein 0.0395 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0027 0.0389 0.0389
Echinococcus multilocularis tar DNA binding protein 0.0384 0.9711 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0353 1
Brugia malayi RNA recognition motif domain containing protein 0.0384 0.9711 0.9711
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1602 0.165
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0137 0.0137
Loa Loa (eye worm) MH1 domain-containing protein 0.0027 0.0389 0.0389
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0027 0.0389 0.04
Brugia malayi hypothetical protein 0.0016 0.0116 0.0116
Schistosoma mansoni smad 0.0027 0.0389 0.04
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1602 0.165
Schistosoma mansoni tar DNA-binding protein 0.0384 0.9711 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0249 0.6181 0.6181
Brugia malayi isocitrate dehydrogenase 0.0017 0.0137 0.0137
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.1741 0.1793
Leishmania major hypothetical protein, conserved 0.0026 0.0353 0.147
Schistosoma mansoni hypothetical protein 0.0079 0.1741 0.1793
Loa Loa (eye worm) hypothetical protein 0.0079 0.1741 0.1741
Brugia malayi N-terminal motif family protein 0.0179 0.437 0.437
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0353 1
Schistosoma mansoni Smad4 0.0027 0.0389 0.04
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0137 0.0141
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1602 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1602 0.165
Loa Loa (eye worm) hypothetical protein 0.0026 0.0353 0.0353
Brugia malayi MH1 domain containing protein 0.0015 0.0075 0.0075
Schistosoma mansoni hypothetical protein 0.0079 0.1741 0.1793
Loa Loa (eye worm) transcription factor SMAD2 0.0395 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Brugia malayi MH2 domain containing protein 0.0027 0.0389 0.0389
Brugia malayi Calcitonin receptor-like protein seb-1 0.0249 0.6181 0.6181
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.1741 0.1793
Schistosoma mansoni smad1 5 8 and 0.0027 0.0389 0.04
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0353 1
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0137 0.0137
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1602 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0027 0.0389 0.04
Echinococcus granulosus Smad4 0.0027 0.0389 0.04
Loa Loa (eye worm) nuclear factor I 0.0015 0.0075 0.0075
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.1741 0.1793
Schistosoma mansoni smad1 5 8 and 0.0027 0.0389 0.04
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1602 0.5
Schistosoma mansoni tar DNA-binding protein 0.0384 0.9711 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1602 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0384 0.9711 0.9711
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0137 0.0141
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.1741 0.1793
Schistosoma mansoni tar DNA-binding protein 0.0384 0.9711 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0075 0.0075
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.1741 0.1741
Echinococcus multilocularis smad 0.0027 0.0389 0.04
Schistosoma mansoni smad1 5 8 and 0.0027 0.0389 0.04
Brugia malayi hypothetical protein 0.0026 0.0353 0.0353
Brugia malayi MH1 domain containing protein 0.0027 0.0389 0.0389

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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