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

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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