Detailed information for compound 1339106

Basic information

Technical information
  • TDR Targets ID: 1339106
  • Name: 4-(4-chloro-2-methylphenoxy)-1-morpholin-4-yl butan-1-one
  • MW: 297.777 | Formula: C15H20ClNO3
  • H donors: 0 H acceptors: 1 LogP: 2.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)C)OCCCC(=O)N1CCOCC1
  • InChi: 1S/C15H20ClNO3/c1-12-11-13(16)4-5-14(12)20-8-2-3-15(18)17-6-9-19-10-7-17/h4-5,11H,2-3,6-10H2,1H3
  • InChiKey: SACVJJTXPBVABM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-chloro-2-methyl-phenoxy)-1-morpholino-butan-1-one
  • 4-(4-chloro-2-methylphenoxy)-1-morpholinobutan-1-one
  • 4-(4-chloro-2-methyl-phenoxy)-1-morpholin-4-yl-butan-1-one
  • 4-[4-(4-chloro-2-methylphenoxy)butanoyl]morpholine
  • MLS000099600
  • SMR000071356
  • ZINC02746722
  • IVK/8154074

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0081 0.0398 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0398 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0353 0.8878
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0353 0.8878
Brugia malayi RNA binding protein 0.0076 0.0353 0.8878
Onchocerca volvulus Arrow homolog 0.0081 0.0398 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0081 0.0398 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni egf-like domain protein 0.0081 0.0398 1
Toxoplasma gondii PAN domain-containing protein 0.0286 0.2588 1
Echinococcus granulosus Tolloid protein 1 0.0081 0.0398 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0398 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0081 0.0398 1
Echinococcus granulosus laminin 0.0081 0.0398 1
Echinococcus multilocularis fibrillin 1 0.0081 0.0398 0.0398
Toxoplasma gondii PAN domain-containing protein 0.0286 0.2588 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0398 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0353 0.0353
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0081 0.0398 1
Brugia malayi TAR-binding protein 0.0076 0.0353 0.8878
Brugia malayi Fibulin-1 precursor 0.0081 0.0398 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0398 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0081 0.0398 1
Brugia malayi Calcium binding EGF domain containing protein 0.0081 0.0398 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0081 0.0398 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0353 0.8878
Echinococcus granulosus tar DNA binding protein 0.0076 0.0353 0.8878
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0353 0.8878
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0353 0.8878
Echinococcus multilocularis laminin 0.0081 0.0398 0.0398
Echinococcus multilocularis Tolloid protein 1 0.0081 0.0398 0.0398
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0353 0.8878
Entamoeba histolytica hypothetical protein 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.0074 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 70.7946 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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