Detailed information for compound 1335084

Basic information

Technical information
  • TDR Targets ID: 1335084
  • Name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]- N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
  • MW: 379.537 | Formula: C21H37N3O3
  • H donors: 1 H acceptors: 2 LogP: 2.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CCC1CCOCC1
  • InChi: 1S/C21H37N3O3/c1-23(11-7-17-8-13-27-14-9-17)20(25)15-19-21(26)22-10-12-24(19)16-18-5-3-2-4-6-18/h17-19H,2-16H2,1H3,(H,22,26)
  • InChiKey: YCFDQUFMPRRHRJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-(cyclohexylmethyl)-3-oxo-piperazin-2-yl]-N-methyl-N-(2-tetrahydropyran-4-ylethyl)acetamide
  • 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-tetrahydropyranyl)ethyl]acetamide
  • 2-[1-(cyclohexylmethyl)-3-keto-piperazin-2-yl]-N-methyl-N-(2-tetrahydropyran-4-ylethyl)acetamide
  • 2-[1-(cyclohexylmethyl)-3-oxo-piperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]ethanamide
  • 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide
  • MLS000733756
  • SMR000316813

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 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
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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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 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
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
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2551 0.2551
Loa Loa (eye worm) hypothetical protein 0.0028 0.0795 0.1789
Schistosoma mansoni jun-related protein 0.0071 0.3557 0.2976
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0067 0.3323 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.3323 0.6618
Schistosoma mansoni dihydroorotate dehydrogenase 0.0173 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0828 0.1862
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.3557 0.2976
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0173 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0067 0.3323 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0173 1 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0087 0.4597 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2551 0.574
Loa Loa (eye worm) hypothetical protein 0.0028 0.0828 0.1862
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.3323 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.3323 0.6618
Brugia malayi intermediate filament protein 0.0028 0.0828 0.0828
Echinococcus multilocularis jun protein 0.0087 0.4597 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2551 0.1879
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0173 1 1
Brugia malayi hypothetical protein 0.0069 0.3405 0.3405
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0173 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0828 0.0828
Leishmania major dihydroorotate dehydrogenase 0.0173 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2551 0.1879
Brugia malayi Zinc finger, C2H2 type family protein 0.0067 0.3323 0.3323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2551 0.4572
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0173 1 0.5
Brugia malayi bZIP transcription factor family protein 0.0087 0.4597 0.4597
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.3323 0.6618
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0087 0.4597 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2551 0.4572
Loa Loa (eye worm) hypothetical protein 0.0085 0.4445 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2551 0.4572
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0828 0.1862
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2551 0.4572
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0173 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.0173 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0173 1 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0173 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0173 1 0.5
Echinococcus granulosus jun protein 0.0087 0.4597 1
Onchocerca volvulus 0.0069 0.3405 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0173 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.3323 0.6618
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2551 0.1879

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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