Detailed information for compound 1381940

Basic information

Technical information
  • TDR Targets ID: 1381940
  • Name: 1-(1-cyclohex-3-enylmethyl)-4-[3-(trifluorome thyl)phenyl]piperazine
  • MW: 324.384 | Formula: C18H23F3N2
  • H donors: 0 H acceptors: 0 LogP: 4.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cccc(c1)N1CCN(CC1)CC1CCC=CC1)(F)F
  • InChi: 1S/C18H23F3N2/c19-18(20,21)16-7-4-8-17(13-16)23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2
  • InChiKey: JQYDSAVYMCXYTA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3-cyclohexen-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
  • MLS000532568
  • SMR000137507

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
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 IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
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 neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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
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 granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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
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 multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0594 0.1583 0.053
Echinococcus granulosus Furin 1 0.0594 0.1583 0.0204
Echinococcus multilocularis neuroendocrine convertase 2 0.1579 0.5905 0.6961
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0594 0.1583 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1527 0.5678 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.1527 0.5678 0.497
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0594 0.1583 0.1032
Loa Loa (eye worm) hypothetical protein 0.2513 1 1
Onchocerca volvulus 0.0233 0 0.5
Echinococcus granulosus furin 0.2513 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.1429 0.0025
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.1527 0.5678 0.6609
Brugia malayi proprotein convertase 2 0.1579 0.5905 0.5234
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0594 0.1583 0.1032
Echinococcus multilocularis 0.2027 0.7868 1
Loa Loa (eye worm) endoprotease bli-4 0.2513 1 1
Brugia malayi celfurPC protein 0.2027 0.7868 0.7519
Loa Loa (eye worm) hypothetical protein 0.0986 0.3303 0.2205
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.2513 1 1
Brugia malayi neuroendocrine convertase 1 precursor 0.1579 0.5905 0.5234
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.1429 0.0033
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0594 0.1583 0.1032
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.1429 0.0033
Echinococcus granulosus neuropeptide s receptor 0.0558 0.1429 0.0025
Echinococcus multilocularis Furin 1 0.0594 0.1583 0.0271
Loa Loa (eye worm) proprotein convertase 2 0.0594 0.1583 0.0204
Echinococcus granulosus neuroendocrine convertase 2 0.1579 0.5905 0.5234
Giardia lamblia High cysteine membrane protein Group 2 0.0934 0.3075 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1527 0.5678 1
Schistosoma mansoni tyrosine kinase 0.0554 0.1408 0.0333
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0594 0.1583 0.1032
Schistosoma mansoni furin-1 (S08 family) 0.1093 0.3774 0.2995
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0594 0.1583 0.1032

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.