Detailed information for compound 1268859

Basic information

Technical information
  • TDR Targets ID: 1268859
  • Name: N-cyclohexyl-4-pyrimidin-2-ylpiperazine-1-car bothioamide
  • MW: 305.442 | Formula: C15H23N5S
  • H donors: 1 H acceptors: 2 LogP: 2.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)c1ncccn1)NC1CCCCC1
  • InChi: 1S/C15H23N5S/c21-15(18-13-5-2-1-3-6-13)20-11-9-19(10-12-20)14-16-7-4-8-17-14/h4,7-8,13H,1-3,5-6,9-12H2,(H,18,21)
  • InChiKey: YNWKNQYJQRHEAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclohexyl-4-pyrimidin-2-yl-piperazine-1-carbothioamide
  • N-cyclohexyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
  • Oprea1_350706
  • MLS000663570
  • SMR000294122
  • IVK/1044280
  • ZINC02853137

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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
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 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0074 0.2957 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1906 0.1906
Brugia malayi RNA binding protein 0.0074 0.2957 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1906 0.6447
Schistosoma mansoni hypothetical protein 0.0197 1 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2957 0.2957
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0074 0.2957 0.2957
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2957 0.2957
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.2957 1
Echinococcus granulosus tar DNA binding protein 0.0074 0.2957 0.2957
Toxoplasma gondii exonuclease III APE 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2957 0.2957
Trichomonas vaginalis ap endonuclease, putative 0.0022 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1906 0.6447
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1906 0.1906
Schistosoma mansoni hypothetical protein 0.0197 1 1
Loa Loa (eye worm) RNA binding protein 0.0074 0.2957 1
Echinococcus multilocularis geminin 0.0197 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.2957 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1906 0.1906
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2957 0.2957
Brugia malayi TAR-binding protein 0.0074 0.2957 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.2957 0.2957
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1906 0.1906
Trichomonas vaginalis ap endonuclease, putative 0.0022 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1906 0.1906
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1906 0.1906
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1906 0.1906

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 4.4668 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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
Homo sapiens 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.

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