Detailed information for compound 1275975

Basic information

Technical information
  • TDR Targets ID: 1275975
  • Name: 3-(3-chlorophenyl)-1-[(3-chlorophenyl)methyl] -1-(2-morpholin-4-ylethyl)urea
  • MW: 408.322 | Formula: C20H23Cl2N3O2
  • H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CN(C(=O)Nc1cccc(c1)Cl)CCN1CCOCC1
  • InChi: 1S/C20H23Cl2N3O2/c21-17-4-1-3-16(13-17)15-25(8-7-24-9-11-27-12-10-24)20(26)23-19-6-2-5-18(22)14-19/h1-6,13-14H,7-12,15H2,(H,23,26)
  • InChiKey: RMOYDWFXHRZZOY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(2-morpholinoethyl)urea
  • 1-(3-chlorobenzyl)-3-(3-chlorophenyl)-1-(2-morpholinoethyl)urea
  • STOCK4S-50331
  • MLS000082506
  • SMR000044737

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni lipoxygenase 0.0142 0.6452 0.7245
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.7079 0.7079
Echinococcus granulosus tar DNA binding protein 0.0137 0.6129 0.6129
Brugia malayi TAR-binding protein 0.0137 0.6129 0.6129
Schistosoma mansoni tar DNA-binding protein 0.0137 0.6129 0.6883
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.6129 0.6883
Echinococcus granulosus geminin 0.018 0.8904 0.8904
Loa Loa (eye worm) hypothetical protein 0.006 0.1081 0.1081
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.6129 0.6883
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.6452 0.6452
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.6129 0.6129
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.7876 0.7876
Schistosoma mansoni thyroid hormone receptor 0.0164 0.7876 0.8845
Schistosoma mansoni tar DNA-binding protein 0.0137 0.6129 0.6883
Loa Loa (eye worm) TAR-binding protein 0.0137 0.6129 0.6129
Echinococcus multilocularis tar DNA binding protein 0.0137 0.6129 0.6129
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.7079 0.7079
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Schistosoma mansoni hypothetical protein 0.018 0.8904 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1081 0.1081
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6566 0.6566
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0137 0.6129 0.6883
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1081 0.1081
Schistosoma mansoni alpha-glucosidase 0.0169 0.821 0.9221
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6566 0.6566
Leishmania major alpha glucosidase II subunit, putative 0.0044 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.6452 0.6452
Trypanosoma brucei glucosidase, putative 0.0044 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.7876 0.8845
Onchocerca volvulus 0.0114 0.4581 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1081 0.1081
Brugia malayi RNA binding protein 0.0137 0.6129 0.6129
Schistosoma mansoni hypothetical protein 0.0152 0.7079 0.795
Schistosoma mansoni alpha-glucosidase 0.0169 0.821 0.9221
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Schistosoma mansoni lipoxygenase 0.01 0.3652 0.4101
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0137 0.6129 0.6129
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.6129 0.6129
Echinococcus multilocularis geminin 0.018 0.8904 0.8904
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.6566 0.6566
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Schistosoma mansoni hypothetical protein 0.018 0.8904 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0708 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 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) 29.0929 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 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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