Detailed information for compound 1395201

Basic information

Technical information
  • TDR Targets ID: 1395201
  • Name: 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-4-prop yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
  • MW: 374.5 | Formula: C19H26N4O2S
  • H donors: 0 H acceptors: 3 LogP: 2.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(SCC(=O)N2CCOCC2)nnc1CCc1ccccc1
  • InChi: 1S/C19H26N4O2S/c1-2-10-23-17(9-8-16-6-4-3-5-7-16)20-21-19(23)26-15-18(24)22-11-13-25-14-12-22/h3-7H,2,8-15H2,1H3
  • InChiKey: BKAHMCOSGRGGPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-morpholino-2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
  • 1-morpholino-2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]thio]ethanone
  • AN-698/42113896
  • ZINC00687291
  • 4-({[5-(2-phenylethyl)-4-propyl-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
  • MLS000063254
  • SMR000074841

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
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
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 multilocularis guanine nucleotide binding protein G(s) subunit 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
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
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
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0054 0.0054
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0054 0.0054
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.0528 0.0528
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0208 0.282 0.282
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0208 0.282 0.314
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0054 0.0054
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0662 0.0662
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0054 0.0054
Schistosoma mansoni serine/threonine protein kinase 0.0014 0.0077 0.0077
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0014 0.0077 0.0077
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0054 0.0054
Entamoeba histolytica casein kinase, putative 0.0633 0.8813 0.8347
Plasmodium falciparum glycogen synthase kinase 3 0.0208 0.282 0.314
Echinococcus granulosus cGMP dependent protein kinase 1 0.0014 0.0077 0.0077
Plasmodium falciparum casein kinase 2, alpha subunit 0.0633 0.8813 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0662 0.0662
Trypanosoma brucei protein kinase, putative 0.0208 0.282 0.3158
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0014 0.0077 0.0077
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.0474 0.0474
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0662 0.0662
Brugia malayi intracellular kinase 0.0208 0.282 0.282
Loa Loa (eye worm) hypothetical protein 0.0036 0.0396 0.0396
Echinococcus granulosus cGMP dependent protein kinase 1 0.0014 0.0077 0.0077
Echinococcus granulosus protein kinase shaggy 0.0208 0.282 0.282
Brugia malayi Egg laying defective protein 4 0.0014 0.0077 0.0077
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0208 0.282 0.282
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0208 0.282 0.282
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.0474 0.0474
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0208 0.282 0.282
Echinococcus multilocularis expressed conserved protein 0.0014 0.0077 0.0077
Toxoplasma gondii CMGC kinase, CK2 family 0.0633 0.8813 1
Giardia lamblia Kinase, CMGC CK2 0.0633 0.8813 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.0528 0.0528
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0633 0.8813 0.8813
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0662 0.0662
Echinococcus multilocularis protein kinase shaggy 0.0208 0.282 0.282
Trypanosoma brucei Casein kinase II 0.0633 0.8813 1
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Brugia malayi Casein kinase II, alpha chain 0.0633 0.8813 0.8813
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0435 0.0494
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0662 0.0662
Echinococcus multilocularis casein kinase ii subunit alpha 0.0633 0.8813 0.8813
Onchocerca volvulus 0.0208 0.282 0.5
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0717 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0717 1 1
Plasmodium vivax unspecified product 0.0633 0.8813 1
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0717 1 1
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0717 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0633 0.8813 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0633 0.8813 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0054 0.0054
Entamoeba histolytica protein kinase domain containing protein 0.0717 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0435 0.0494
Leishmania major casein kinase II, putative 0.0633 0.8813 1
Trichomonas vaginalis CMGC family protein kinase 0.0208 0.282 0.3199
Schistosoma mansoni serine/threonine protein kinase 0.0014 0.0077 0.0077
Echinococcus granulosus casein kinase ii subunit alpha 0.0633 0.8813 0.8813
Loa Loa (eye worm) hypothetical protein 0.0012 0.0054 0.0054
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0208 0.282 0.282
Schistosoma mansoni protein kinase 0.0633 0.8813 0.8813
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.0474 0.0474
Trichomonas vaginalis CMGC family protein kinase 0.0208 0.282 0.3199
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.0474 0.0474
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0208 0.282 0.314
Echinococcus multilocularis calcium activated potassium channel 0.0011 0.0037 0.0037
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0662 0.0662
Trypanosoma cruzi casein kinase II, putative 0.0633 0.8813 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0054 0.0054
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0662 0.0662
Echinococcus granulosus calcium activated potassium channel 0.0011 0.0037 0.0037
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0662 0.0662
Loa Loa (eye worm) AGC/PKG protein kinase 0.0014 0.0077 0.0077
Entamoeba histolytica protein kinase domain containing protein 0.0633 0.8813 0.8347
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0662 0.0662
Schistosoma mansoni serine/threonine protein kinase 0.0014 0.0077 0.0077
Echinococcus granulosus cGMP dependent protein kinase 0.0014 0.0077 0.0077

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 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

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

No literature references available for this target.

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