Detailed information for compound 1316128

Basic information

Technical information
  • TDR Targets ID: 1316128
  • Name: 2-[4-cyclobutyl-1-[(2-ethoxyphenyl)methyl]pip erazin-2-yl]ethanol
  • MW: 318.454 | Formula: C19H30N2O2
  • H donors: 1 H acceptors: 1 LogP: 2.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C1CCC1
  • InChi: 1S/C19H30N2O2/c1-2-23-19-9-4-3-6-16(19)14-20-11-12-21(17-7-5-8-17)15-18(20)10-13-22/h3-4,6,9,17-18,22H,2,5,7-8,10-15H2,1H3
  • InChiKey: RHDKGOWYJBZCNX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-cyclobutyl-1-[(2-ethoxyphenyl)methyl]-2-piperazinyl]ethanol
  • 2-[4-cyclobutyl-1-(2-ethoxybenzyl)piperazin-2-yl]ethanol
  • MLS001000655
  • SMR000497623

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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
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 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
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
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.1124 0.1813 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0897 0.1261 0.4195
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0924 0.1327 0.153
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.4482 1 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0897 0.1261 0.4195
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.1725 0.3278 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase 0.1725 0.3278 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1385 0.245 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.2083 0.4151 0.3853
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0897 0.1261 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.4482 1 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.1457 0.2627 0.7736
Loa Loa (eye worm) hypothetical protein 0.0924 0.1327 0.153
Loa Loa (eye worm) hypothetical protein 0.3201 0.6877 0.7929
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Mycobacterium leprae conserved hypothetical protein 0.0737 0.087 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0924 0.1327 0.0965
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0766 0.0942 0.048
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0897 0.1261 0.4195
Loa Loa (eye worm) hypothetical protein 0.1805 0.3475 0.4006
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1385 0.245 0.2065
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0897 0.1261 0.0815
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0648 0.0654 0.0879
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1457 0.2627 0.2319
Trichomonas vaginalis conserved hypothetical protein 0.0841 0.1123 0.2509
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1281 0.2197 0.6242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.1666 0.3136 0.2849
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1385 0.245 0.2065
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1281 0.2197 0.6242
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1385 0.245 0.7122
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1385 0.245 1
Toxoplasma gondii hypothetical protein 0.0737 0.087 0.3321
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1463 0.264 0.7782
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0579 0.0486 0.056
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1463 0.264 0.7782
Loa Loa (eye worm) hypothetical protein 0.1124 0.1813 0.209
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0579 0.0486 0.0088
Loa Loa (eye worm) hypothetical protein 0.1457 0.2627 0.3029
Toxoplasma gondii GAF domain-containing protein 0.0737 0.087 0.3321
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1385 0.245 1
Loa Loa (eye worm) PDE1B protein 0.1666 0.3136 0.3615
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0622 0.0591 0.0661
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1805 0.3475 0.3202
Trichomonas vaginalis conserved hypothetical protein 0.0841 0.1123 0.2509
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0648 0.0654 0.0879
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0648 0.0654 0.1235
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0897 0.1261 0.6089
Loa Loa (eye worm) hypothetical protein 0.1261 0.2148 0.2476
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0766 0.0942 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0897 0.1261 0.0815
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0815 0.106 0.1647
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0897 0.1261 0.4195
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.2083 0.4151 0.3853
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.1666 0.3136 0.9505
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1124 0.1813 0.1395
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1124 0.1813 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1385 0.245 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0924 0.1327 0.3218
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1124 0.1813 0.1395
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1281 0.2197 0.6242
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0766 0.0942 0.188
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.1666 0.3136 0.2785
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1463 0.264 0.7782
Mycobacterium tuberculosis Probable oxidoreductase 0.121 0.2024 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Loa Loa (eye worm) hypothetical protein 0.3938 0.8673 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Plasmodium vivax hypothetical protein, conserved 0.0737 0.087 0.5454
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1385 0.245 0.7122
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0766 0.0942 0.3831
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0815 0.106 0.1647
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.1666 0.3136 0.2785
Loa Loa (eye worm) hypothetical protein 0.1725 0.3278 0.378
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0766 0.0942 0.048
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1385 0.245 0.7122
Toxoplasma gondii hypothetical protein 0.0841 0.1123 0.5113
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0897 0.1261 0.6089
Brugia malayi hypothetical protein 0.1725 0.3278 0.2997
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1385 0.245 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1124 0.1813 0.1395
Mycobacterium ulcerans short chain dehydrogenase 0.121 0.2024 1
Toxoplasma gondii hypothetical protein 0.0737 0.087 0.3321
Plasmodium falciparum GAF domain-related protein, putative 0.0737 0.087 0.8668
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1124 0.1813 0.4907
Trichomonas vaginalis conserved hypothetical protein 0.0737 0.087 0.1629
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0622 0.0591 0.0661
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1124 0.1813 0.1395
Trichomonas vaginalis conserved hypothetical protein 0.1463 0.264 0.7782
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122
Trichomonas vaginalis conserved hypothetical protein 0.0841 0.1123 0.2509
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1385 0.245 0.7122

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 112.2018 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

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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