Detailed information for compound 1395505

Basic information

Technical information
  • TDR Targets ID: 1395505
  • Name: 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-p iperidin-1-ylsulfonylbenzoate
  • MW: 509.015 | Formula: C24H29ClN2O6S
  • H donors: 0 H acceptors: 3 LogP: 3.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1)OCCOC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C24H29ClN2O6S/c25-19-5-4-6-20(17-19)32-15-16-33-24(28)22-18-21(34(29,30)27-9-2-1-3-10-27)7-8-23(22)26-11-13-31-14-12-26/h4-8,17-18H,1-3,9-16H2
  • InChiKey: XTWXDHCOSKNHNB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-chlorophenoxy)ethyl 2-morpholino-5-(1-piperidylsulfonyl)benzoate
  • 2-morpholino-5-(1-piperidylsulfonyl)benzoic acid 2-(3-chlorophenoxy)ethyl ester
  • 2-morpholino-5-piperidinosulfonyl-benzoic acid 2-(3-chlorophenoxy)ethyl ester
  • 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonyl-benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0179 0.0752
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0179 0.0752
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0126 0.0126
Onchocerca volvulus 0.0043 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.0189
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0117 0.0788 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0126 0.0126
Schistosoma mansoni sodium/calcium exchanger 0.0665 0.6637 1
Echinococcus multilocularis geminin 0.0205 0.1722 0.1722
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0126 0.0189
Schistosoma mansoni hypothetical protein 0.0205 0.1722 0.2595
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0126 0.0189
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.0189
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0179 0.0269
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2504 1
Echinococcus granulosus sodium calcium exchanger 0.0665 0.6637 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) solute carrier family 8 0.0665 0.6637 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0126 0.0189
Brugia malayi Sodium/calcium exchanger protein 0.0266 0.2376 1
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Echinococcus granulosus geminin 0.0205 0.1722 0.2595
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0126 0.0529
Loa Loa (eye worm) hypothetical protein 0.0266 0.2376 0.358
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis sodium calcium exchanger 0.0665 0.6637 0.6637
Onchocerca volvulus 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1722 0.2595
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0126 0.0189
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0117 0.0788 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0179 0.0269
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 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) = 1 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.6964 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) 5.0119 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) 5.1714 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) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) 11.5821 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) 13.1154 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) 16.3535 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) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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