Detailed information for compound 1374371

Basic information

Technical information
  • TDR Targets ID: 1374371
  • Name: 4-(4-tert-butylphenoxy)-6-methyl-2-morpholin- 4-ylpyrimidine
  • MW: 327.421 | Formula: C19H25N3O2
  • H donors: 0 H acceptors: 2 LogP: 4.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Oc2ccc(cc2)C(C)(C)C)nc(n1)N1CCOCC1
  • InChi: 1S/C19H25N3O2/c1-14-13-17(21-18(20-14)22-9-11-23-12-10-22)24-16-7-5-15(6-8-16)19(2,3)4/h5-8,13H,9-12H2,1-4H3
  • InChiKey: ROFVYYXZLKNDGD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-tert-butylphenoxy)-6-methyl-2-morpholino-pyrimidine
  • 4-(4-tert-butylphenoxy)-6-methyl-2-morpholinopyrimidine
  • 4-(4-tert-butylphenoxy)-6-methyl-2-morpholin-4-yl-pyrimidine
  • Oprea1_282295
  • 4-[4-(4-tert-butylphenoxy)-6-methyl-2-pyrimidinyl]morpholine
  • MLS000534369
  • SMR000141801
  • EU-0078231
  • ZINC00073526
  • STOCK2S-34273

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Trypanosoma brucei pteridine reductase 1 0.0025 0.0143 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0366 0.2613 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0026 0.0051
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0143 0.1418
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1387 1 1
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0723 0.5191 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0025 0.0143 0.0276
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0143 0.5
Onchocerca volvulus 0.0035 0.0215 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0.0143 0.0117
Schistosoma mansoni hypothetical protein 0.0111 0.0765 0.1474
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0042 0.0015
Loa Loa (eye worm) retinol dehydrogenase 12 0.0025 0.0143 0.0719
Echinococcus multilocularis cpg binding protein 0.0037 0.0229 0.0203
Schistosoma mansoni cpg binding protein 0.0037 0.0229 0.0442
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0366 0.2613 1
Loa Loa (eye worm) apoptosis regulator protein 0.0111 0.0765 0.5111
Loa Loa (eye worm) oxidoreductase 0.0025 0.0143 0.0719
Trichomonas vaginalis hypothetical protein 0.0366 0.2613 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0025 0.0143 0.5
Schistosoma mansoni hypothetical protein 0.0494 0.3537 0.6814
Schistosoma mansoni cpg binding protein 0.0035 0.0215 0.0414
Trypanosoma brucei oxidoreductase-like protein 0.0025 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0143 0.0719
Schistosoma mansoni hypothetical protein 0.0111 0.0765 0.1474
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0111 0.0765 0.1474
Chlamydia trachomatis replicative DNA helicase 0.0723 0.5191 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.3537 0.352
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0366 0.2613 0.4892
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0025 0.0143 0.5
Leishmania major pteridine reductase 1 0.0025 0.0143 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0215 0.2405
Schistosoma mansoni Replicative DNA helicase 0.0723 0.5191 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0366 0.2613 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0025 0.0143 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0143 0.1418
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0111 0.0765 0.0741
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0366 0.2613 0.4892
Loa Loa (eye worm) twinkle helicase 0.0206 0.1458 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0439 0.1199
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0366 0.2613 0.4892
Schistosoma mansoni hypothetical protein 0.0111 0.0765 0.1474
Schistosoma mansoni dihydropteridine reductase 0.0025 0.0143 0.0276
Echinococcus granulosus dnaJ subfamily B 0.0494 0.3537 0.352
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0111 0.0765 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0042 0.0015
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0143 0.5
Leishmania major oxidoreductase-like protein 0.0025 0.0143 0.5
Schistosoma mansoni apoptosis regulator bax 0.0111 0.0765 0.1474
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.0723 0.5191 1
Echinococcus granulosus cpg binding protein 0.0037 0.0229 0.0203
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.0765 0.5111
Treponema pallidum replicative DNA helicase (dnaB) 0.0723 0.5191 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0366 0.2613 0.4892
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0215 0.1224
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0025 0.0143 0.5
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0723 0.5191 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0496 0.0956
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0111 0.0765 0.0741
Schistosoma mansoni cpg binding protein 0.0037 0.0229 0.0442
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0723 0.5191 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0366 0.2613 0.4892
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0143 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0.0143 0.0117
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0143 0.0719

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207] ChEMBL. No reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190] ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.4179 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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