Detailed information for compound 226289

Basic information

Technical information
  • TDR Targets ID: 226289
  • Name: 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morph olin-4-yl-3-oxoprop-1-enyl]benzoic acid
  • MW: 438.324 | Formula: C20H17Cl2NO4S
  • H donors: 1 H acceptors: 3 LogP: 4.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)Sc1ccc(cc1C(=O)O)/C=C/C(=O)N1CCOCC1
  • InChi: 1S/C20H17Cl2NO4S/c21-14-3-5-18(16(22)12-14)28-17-4-1-13(11-15(17)20(25)26)2-6-19(24)23-7-9-27-10-8-23/h1-6,11-12H,7-10H2,(H,25,26)/b6-2+
  • InChiKey: OWSMSBRRRUBQDJ-QHHAFSJGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholino-3-oxo-prop-1-enyl]benzoic acid
  • 2-[(2,4-dichlorophenyl)thio]-5-[(E)-3-morpholino-3-oxoprop-1-enyl]benzoic acid
  • 2-(2,4-dichlorophenyl)sulfanyl-5-[(E)-3-morpholin-4-yl-3-oxo-prop-1-enyl]benzoic acid
  • 2-[(2,4-dichlorophenyl)thio]-5-[(E)-3-keto-3-morpholino-prop-1-enyl]benzoic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.013 0.0661 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0085 0.6141
Echinococcus multilocularis serotonin receptor 0.013 0.0661 1
Schistosoma mansoni neuropeptide receptor 0.013 0.0661 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.013 0.0661 1
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.013 0.0661 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.013 0.0661 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus granulosus neuropeptide receptor 0.013 0.0661 1
Loa Loa (eye worm) hypothetical protein 0.1405 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.013 0.0661 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0059 0.0138 0.5
Schistosoma mansoni amine GPCR 0.013 0.0661 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.013 0.0661 1
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus multilocularis G protein coupled receptor 139 0.013 0.0661 1
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus granulosus tm gpcr rhodopsin 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Schistosoma mansoni opsin-like receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.013 0.0661 1
Echinococcus granulosus fmrfamide receptor 0.013 0.0661 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis g protein coupled receptor 0.013 0.0661 1
Schistosoma mansoni opsin-like receptor 0.013 0.0661 1
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Schistosoma mansoni hypothetical protein 0.013 0.0661 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.013 0.0661 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.013 0.0661 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus granulosus hypothetical protein 0.013 0.0661 1
Echinococcus multilocularis neuropeptides capa receptor 0.013 0.0661 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.013 0.0661 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Schistosoma mansoni amine GPCR 0.013 0.0661 1
Echinococcus multilocularis fmrfamide receptor 0.013 0.0661 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.013 0.0661 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis serotonin receptor 0.013 0.0661 1
Schistosoma mansoni hypothetical protein 0.013 0.0661 1
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Schistosoma mansoni neuropeptide receptor 0.013 0.0661 1
Echinococcus granulosus sex peptide receptor 0.013 0.0661 1
Echinococcus granulosus G protein coupled receptor 139 0.013 0.0661 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0059 0.0138 1
Onchocerca volvulus 0.013 0.0661 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.013 0.0661 1
Schistosoma mansoni hypothetical protein 0.013 0.0661 1
Schistosoma mansoni amine GPCR 0.013 0.0661 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.013 0.0661 1
Echinococcus granulosus neuropeptide FF receptor 2 0.013 0.0661 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.013 0.0661 1
Echinococcus granulosus neuropeptide receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus granulosus neuropeptide Y receptor 0.013 0.0661 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.013 0.0661 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0059 0.0138 0.5
Echinococcus granulosus g protein coupled receptor 0.013 0.0661 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.013 0.0661 1
Schistosoma mansoni neuropeptide receptor 0.013 0.0661 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.013 0.0661 1
Echinococcus granulosus g protein coupled receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.013 0.0661 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.013 0.0661 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.013 0.0661 1
Schistosoma mansoni biogenic amine receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis allatostatin A receptor 0.013 0.0661 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.013 0.0661 1
Echinococcus multilocularis fmrfamide receptor 0.013 0.0661 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.013 0.0661 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Onchocerca volvulus 0.013 0.0661 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.013 0.0661 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni hypothetical protein 0.013 0.0661 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.013 0.0661 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.013 0.0661 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.1405 1 1
Echinococcus multilocularis g protein coupled receptor 0.013 0.0661 1
Schistosoma mansoni growth hormone secretagogue receptor 0.013 0.0661 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.013 0.0661 1
Schistosoma mansoni biogenic amine receptor 0.013 0.0661 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.013 0.0661 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.013 0.0661 1
Echinococcus granulosus neuropeptide Y receptor 0.013 0.0661 1
Echinococcus granulosus neuropeptide s receptor 0.013 0.0661 1
Echinococcus granulosus g-protein coupled receptor 0.013 0.0661 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus multilocularis g protein coupled receptor 0.013 0.0661 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.013 0.0661 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.013 0.0661 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.013 0.0661 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis somatostatin receptor 0.013 0.0661 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni amine GPCR 0.013 0.0661 1
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus granulosus 7tm_1 domain containing protein 0.013 0.0661 1
Schistosoma mansoni myosin xvIII 0.013 0.0661 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus granulosus tm gpcr rhodopsin 0.013 0.0661 1
Schistosoma mansoni adenoreceptor 0.013 0.0661 1
Echinococcus multilocularis dro:myosuppressin receptor 0.013 0.0661 1
Schistosoma mansoni neuropeptide receptor 0.013 0.0661 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus multilocularis orexin receptor type 2 0.013 0.0661 1
Echinococcus granulosus neuropeptide receptor A26 0.013 0.0661 1
Echinococcus multilocularis sex peptide receptor 0.013 0.0661 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis g-protein coupled receptor 0.013 0.0661 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus granulosus somatostatin receptor 0.013 0.0661 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.013 0.0661 1
Schistosoma mansoni amine GPCR 0.013 0.0661 1
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0138 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.013 0.0661 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.013 0.0661 1
Echinococcus granulosus dro:myosuppressin receptor 0.013 0.0661 1
Schistosoma mansoni histamine h1 receptor 0.013 0.0661 1
Echinococcus multilocularis neuropeptide receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus granulosus serotonin receptor 0.013 0.0661 1
Schistosoma mansoni neuropeptide F-like receptor 0.013 0.0661 1
Echinococcus granulosus neuropeptides capa receptor 0.013 0.0661 1
Echinococcus multilocularis neuropeptide Y receptor 0.013 0.0661 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Onchocerca volvulus 0.013 0.0661 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus granulosus orexin receptor type 2 0.013 0.0661 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.013 0.0661 1
Loa Loa (eye worm) hypothetical protein 0.1405 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.013 0.0661 1
Echinococcus multilocularis neuropeptide Y receptor 0.013 0.0661 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.013 0.0661 1
Echinococcus granulosus biogenic amine 5HT receptor 0.013 0.0661 1
Echinococcus multilocularis neuropeptide receptor A26 0.013 0.0661 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.013 0.0661 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.013 0.0661 1
Echinococcus granulosus allatostatin A receptor 0.013 0.0661 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.013 0.0661 0.5
Echinococcus multilocularis neuropeptide s receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Schistosoma mansoni biogenic amine receptor 0.013 0.0661 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0085 0.6141
Onchocerca volvulus 0.013 0.0661 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.013 0.0661 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.013 0.0661 1
Echinococcus multilocularis neuropeptide receptor 0.013 0.0661 1
Echinococcus granulosus biogenic amine 5HT receptor 0.013 0.0661 1
Echinococcus multilocularis neuropeptides capa receptor 0.013 0.0661 1
Echinococcus granulosus g protein coupled receptor 0.013 0.0661 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.013 0.0661 1
Toxoplasma gondii hypothetical protein 0.0052 0.0085 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.013 0.0661 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus granulosus tm gpcr rhodopsin 0.013 0.0661 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.013 0.0661 1
Echinococcus granulosus neuropeptides capa receptor 0.013 0.0661 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0085 0.6141
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni opsin-like receptor 0.013 0.0661 1
Onchocerca volvulus 0.013 0.0661 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0059 0.0138 1
Schistosoma mansoni neuropeptide f receptor 76f 0.013 0.0661 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 20 uM Ability to block the interaction between integrin LFA-1 and its adhesion partner ICAM-1 in a time-resolved fluorescent LFA-1/ICAM-1 biochemical interaction assay ChEMBL. 11052808
IC50 (binding) > 20 uM Ability to block the interaction between integrin LFA-1 and its adhesion partner ICAM-1 in a time-resolved fluorescent LFA-1/ICAM-1 biochemical interaction assay ChEMBL. 11052808

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.
 
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

1 literature reference was collected for this gene.

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