Detailed information for compound 70241

Basic information

Technical information
  • TDR Targets ID: 70241
  • Name: N-[(1S,2R)-2-(3-phenylpropyl)cyclohexyl]-4,5- dihydro-1,3-oxazol-2-amine
  • MW: 286.412 | Formula: C18H26N2O
  • H donors: 1 H acceptors: 0 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CC[C@@H]([C@H](C1)CCCc1ccccc1)NC1=NCCO1
  • InChi: 1S/C18H26N2O/c1-2-7-15(8-3-1)9-6-11-16-10-4-5-12-17(16)20-18-19-13-14-21-18/h1-3,7-8,16-17H,4-6,9-14H2,(H,19,20)/t16-,17+/m1/s1
  • InChiKey: UDQDKOIZHDPWGR-SJORKVTESA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1S,2R)-2-(3-phenylpropyl)cyclohexyl]-4,5-dihydrooxazol-2-amine
  • 2-oxazolin-2-yl-[(1S,2R)-2-(3-phenylpropyl)cyclohexyl]amine
  • 4,5-dihydrooxazol-2-yl-[(1S,2R)-2-(3-phenylpropyl)cyclohexyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 2B Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2C Starlite/ChEMBL References

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 histone deacetylase 0.0151 0.1021 0.1021
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1015 1 1
Brugia malayi CHE-14 protein 0.0418 0.3797 0.3797
Giardia lamblia Histone deacetylase 0.0151 0.1021 0.201
Echinococcus granulosus histone deacetylase 0.0083 0.0316 0.0316
Echinococcus multilocularis histone deacetylase 6 0.0083 0.0316 0.0316
Echinococcus multilocularis Niemann Pick C1 protein 0.0418 0.3797 0.3797
Brugia malayi histone deacetylase 3 (HD3) 0.0151 0.1021 0.1021
Leishmania major histone deacetylase, putative 0.0083 0.0316 0.0148
Plasmodium vivax histone deacetylase 1, putative 0.0151 0.1021 1
Echinococcus granulosus histone deacetylase 6 0.0083 0.0316 0.0316
Trypanosoma cruzi histone deacetylase, putative 0.0083 0.0316 0.0316
Brugia malayi histone deacetylase 1 (HD1) 0.0151 0.1021 0.1021
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0476 0.4403 1
Trichomonas vaginalis conserved hypothetical protein 0.0418 0.3797 0.8209
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0214 0.0044
Loa Loa (eye worm) hypothetical protein 0.034 0.2993 0.2993
Echinococcus multilocularis histone deacetylase 3 0.0151 0.1021 0.1021
Loa Loa (eye worm) hypothetical protein 0.0151 0.1021 0.1021
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1015 1 1
Brugia malayi hypothetical protein 0.0069 0.017 0.017
Brugia malayi Histone deacetylase 1 0.0151 0.1021 0.1021
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1015 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0151 0.1021 0.1021
Loa Loa (eye worm) hypothetical protein 0.0418 0.3797 0.3797
Loa Loa (eye worm) hypothetical protein 0.1015 1 1
Echinococcus multilocularis protein dispatched 1 0.0418 0.3797 0.3797
Echinococcus granulosus sterol regulatory element binding protein 0.0418 0.3797 0.3797
Echinococcus granulosus histone deacetylase 7 0.0083 0.0316 0.0316
Echinococcus multilocularis histone deacetylase 6 0.0089 0.0385 0.0385
Brugia malayi Histone deacetylase family protein 0.0083 0.0316 0.0316
Toxoplasma gondii histone deacetylase HDAC2 0.0151 0.1021 1
Toxoplasma gondii histone deacetylase HDAC1 0.0083 0.0316 0.3095
Brugia malayi Histone deacetylase family protein 0.0083 0.0316 0.0316
Loa Loa (eye worm) histone deacetylase 0.0083 0.0316 0.0316
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0214 0.0214
Leishmania major histone deacetylase, putative 0.0151 0.1021 0.0866
Onchocerca volvulus Histone deacetylase 10 homolog 0.0052 0 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0151 0.1021 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0214 0.0214
Plasmodium vivax histone deacetylase 2, putative 0.0083 0.0316 0.3095
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1015 1 1
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase 0.034 0.2993 0.2993
Echinococcus multilocularis sterol regulatory element binding protein 0.0418 0.3797 0.3797
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0476 0.4403 1
Loa Loa (eye worm) histone deacetylase 7A 0.0083 0.0316 0.0316
Schistosoma mansoni histone deacetylase 4 5 0.0083 0.0316 0.0316
Trypanosoma brucei UNC119 0.0069 0.017 0.017
Echinococcus multilocularis histone deacetylase 1 0.0151 0.1021 0.1021
Schistosoma mansoni histone deacetylase 4 5 0.0083 0.0316 0.0316
Echinococcus multilocularis histone deacetylase 7 0.0083 0.0316 0.0316
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0214 0.2093
Trypanosoma cruzi UNC119 0.0069 0.017 0.017
Schistosoma mansoni patched 1 0.0418 0.3797 0.3797
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0214 0.0214
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1015 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0418 0.3797 0.3797
Schistosoma mansoni histone deacetylase hda2 0.0089 0.0385 0.0385
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.034 0.2993 0.583
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1015 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0214 0.0214
Echinococcus granulosus histone deacetylase 6 0.0089 0.0385 0.0385
Trypanosoma brucei histone deacetylase 3 0.0083 0.0316 0.0316
Trypanosoma brucei histone deacetylase, putative 0.0083 0.0316 0.0316
Echinococcus granulosus histone deacetylase 3 0.0151 0.1021 0.1021
Schistosoma mansoni histone deacetylase 0.0151 0.1021 0.1021
Trypanosoma cruzi histone deacetylase, putative 0.0083 0.0316 0.0316
Plasmodium vivax histone deacetylase, putative 0.0083 0.0316 0.3095
Loa Loa (eye worm) hypothetical protein 0.0069 0.017 0.017
Echinococcus granulosus histone deacetylase 6 0.0083 0.0316 0.0316
Leishmania major histone deacetylase, putative 0.0151 0.1021 0.0866
Echinococcus multilocularis histone deacetylase 0.0083 0.0316 0.0316
Echinococcus granulosus Niemann Pick C1 protein 0.0418 0.3797 0.3797
Trypanosoma cruzi UNC119 0.0069 0.017 0.017
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0418 0.3797 0.3797
Echinococcus multilocularis protein patched 0.0418 0.3797 0.3797
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1015 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0151 0.1021 0.1021
Leishmania major histone deacetylase, putative 0.0083 0.0316 0.0148
Echinococcus granulosus Protein patched homolog 1 0.0418 0.3797 0.3797
Brugia malayi hypothetical protein 0.034 0.2993 0.2993
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1015 1 1
Echinococcus granulosus histone deacetylase 1 0.0151 0.1021 0.1021
Echinococcus multilocularis histone deacetylase 6 0.0083 0.0316 0.0316
Trypanosoma cruzi histone deacetylase 1, putative 0.0151 0.1021 0.1021
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0476 0.4403 1
Trypanosoma brucei histone deacetylase 4 0.0083 0.0316 0.0316
Plasmodium falciparum histone deacetylase 1 0.0151 0.1021 1
Trypanosoma cruzi histone deacetylase, putative 0.0083 0.0316 0.0316
Entamoeba histolytica histone deacetylase, putative 0.0151 0.1021 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0151 0.1021 0.1021
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0476 0.4403 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0214 0.5
Trypanosoma brucei histone deacetylase 1 0.0151 0.1021 0.1021

Activities

Activity type Activity value Assay description Source Reference
(functional) Alpha-2A adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP ; NA=not active ChEMBL. 10794687
(functional) Alpha-2B adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP; NA=not active ChEMBL. 10794687
EC50 (functional) = -7.57 Alpha2c receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP ChEMBL. 10794687
Ki (binding) = -7.82 Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]-rauwolscine ChEMBL. 10794687
Ki (binding) = -7.49 Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]-rauwolscine ChEMBL. 10794687
Ki (binding) = -7.49 Inhibitory constant, using [3H]-rauwolscine in LM(tk-) cells stably trasfected with cloned human Alpha-2C adrenergic receptor ChEMBL. 10794687
Log EC50 (functional) = 7.57 Alpha2c receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP ChEMBL. 10794687
Log Ki (binding) = 7.49 Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]-rauwolscine ChEMBL. 10794687
Log Ki (binding) = 7.49 Inhibitory constant, using [3H]-rauwolscine in LM(tk-) cells stably trasfected with cloned human Alpha-2C adrenergic receptor ChEMBL. 10794687
Log Ki (binding) = 7.82 Inhibitory constant against human Alpha-2A adrenergic receptor expressed in LM(tk-) cells using [3H]-rauwolscine ChEMBL. 10794687
NA (functional) 0 Alpha-2A adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP ; NA=not active ChEMBL. 10794687
NA (functional) 0 Alpha-2B adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP; NA=not active ChEMBL. 10794687

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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