Detailed information for compound 1403329

Basic information

Technical information
  • TDR Targets ID: 1403329
  • Name: N-[(2-chlorophenyl)methyl]-1-(7,8,9,10-tetrah ydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4 -carboxamide
  • MW: 438.953 | Formula: C23H27ClN6O
  • H donors: 1 H acceptors: 4 LogP: 3.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)c1ncnc2c1nc1n2CCCCC1)NCc1ccccc1Cl
  • InChi: 1S/C23H27ClN6O/c24-18-7-4-3-6-17(18)14-25-23(31)16-9-12-29(13-10-16)21-20-22(27-15-26-21)30-11-5-1-2-8-19(30)28-20/h3-4,6-7,15-16H,1-2,5,8-14H2,(H,25,31)
  • InChiKey: DNKAYTOTGRKGDM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-chlorophenyl)methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-4-piperidinecarboxamide
  • N-(2-chlorobenzyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)isonipecotamide
  • E715-0502
  • NCGC00124527-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 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
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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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
Loa Loa (eye worm) ceramide glucosyltransferase 0.3429 0.8963 0.8544
Brugia malayi Ceramide glucosyltransferase 0.3429 0.8963 0.8544
Schistosoma mansoni bile acid beta-glucosidase-related 0.2992 0.7365 0.7373
Echinococcus multilocularis lysosomal alpha glucosidase 0.1766 0.2878 0.321
Trichomonas vaginalis glucosylceramidase, putative 0.2567 0.5809 0.1027
Echinococcus multilocularis bile acid beta glucosidase 0.2992 0.7365 0.8216
Schistosoma mansoni ceramide glucosyltransferase 0.3429 0.8963 1
Echinococcus granulosus ceramide glucosyltransferase 0.3429 0.8963 1
Loa Loa (eye worm) hypothetical protein 0.202 0.3807 0.1305
Echinococcus multilocularis lysosomal alpha glucosidase 0.1766 0.2878 0.321
Onchocerca volvulus Glucosylceramidase homolog 0.2436 0.5329 0.5571
Echinococcus granulosus bile acid beta glucosidase 0.2992 0.7365 0.7373
Trichomonas vaginalis glucosylceramidase, putative 0.2567 0.5809 0.1027
Echinococcus multilocularis non lysosomal glucosylceramidase 0.2992 0.7365 0.8216
Schistosoma mansoni bile acid beta-glucosidase-related 0.2992 0.7365 0.7373
Schistosoma mansoni ceramide glucosyltransferase 0.3429 0.8963 1
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.3429 0.8963 1
Echinococcus multilocularis ceramide glucosyltransferase 0.3429 0.8963 1
Giardia lamblia Ceramide glucosyltransferase 0.1555 0.2105 0.5
Echinococcus granulosus non lysosomal glucosylceramidase 0.2992 0.7365 0.7373

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No 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) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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