Detailed information for compound 1536624

Basic information

Technical information
  • TDR Targets ID: 1536624
  • Name: methyl 1-[2-(2-chloro-4-morpholin-4-ylsulfony lphenoxy)acetyl]piperidine-4-carboxylate
  • MW: 460.929 | Formula: C19H25ClN2O7S
  • H donors: 0 H acceptors: 4 LogP: 1.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CCN(CC1)C(=O)COc1ccc(cc1Cl)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C19H25ClN2O7S/c1-27-19(24)14-4-6-21(7-5-14)18(23)13-29-17-3-2-15(12-16(17)20)30(25,26)22-8-10-28-11-9-22/h2-3,12,14H,4-11,13H2,1H3
  • InChiKey: WQZSSVPJBQLXCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 1-[2-(2-chloro-4-morpholinosulfonyl-phenoxy)acetyl]piperidine-4-carboxylate
  • 1-[2-(2-chloro-4-morpholinosulfonylphenoxy)-1-oxoethyl]-4-piperidinecarboxylic acid methyl ester
  • 1-[2-(2-chloro-4-morpholinosulfonyl-phenoxy)acetyl]isonipecotic acid methyl ester
  • methyl 1-[2-(2-chloro-4-morpholin-4-ylsulfonyl-phenoxy)ethanoyl]piperidine-4-carboxylate
  • T5242727

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus 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
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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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 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 granulosus guanine nucleotide binding protein Gs subunit 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
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
Onchocerca volvulus 0.0077 0.0483 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0813 0.1813
Loa Loa (eye worm) DOMON domain-containing protein 0.0077 0.0483 0.1076
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0217 0.0484
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0197 0.1968 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.0813 0.1813
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0401 0.4484 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.0813 0.1813
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0098 0.0741 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.0409 0.0459
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0409 0.0912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0217 0.0244
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0098 0.0741 0.5
Brugia malayi DOMON domain containing protein 0.0077 0.0483 0.1076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0217 0.0244
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0217 0.0244
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0401 0.4484 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0401 0.4484 0.5035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0217 0.0484
Loa Loa (eye worm) hypothetical protein 0.0401 0.4484 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.0813 0.1813
Loa Loa (eye worm) hypothetical protein 0.0401 0.4484 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0401 0.4484 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0077 0.0483 0.1076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0217 0.0217
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0197 0.1968 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0203 0.2047 0.4564
Loa Loa (eye worm) hypothetical protein 0.0071 0.0409 0.0912
Schistosoma mansoni dopamine-beta-monooxygenase 0.0759 0.8905 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0217 0.0484
Schistosoma mansoni peptidylglycine monooxygenase 0.0401 0.4484 0.5035
Loa Loa (eye worm) DOMON domain-containing protein 0.0077 0.0483 0.1076
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0197 0.1973 0.4399
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0197 0.1968 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0217 0.0217
Onchocerca volvulus 0.0077 0.0483 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0401 0.4484 0.4484
Brugia malayi DOMON domain containing protein 0.0077 0.0483 0.1076
Brugia malayi DOMON domain containing protein 0.0077 0.0483 0.1076
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0217 0.0484

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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