Detailed information for compound 1194648

Basic information

Technical information
  • TDR Targets ID: 1194648
  • Name: methyl (5S)-2-[di(phenyl)methyl]-2,9-diazaspi ro[4.5]decane-9-carboxylate
  • MW: 364.481 | Formula: C23H28N2O2
  • H donors: 0 H acceptors: 1 LogP: 4.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N1CCC[C@]2(C1)CCN(C2)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C23H28N2O2/c1-27-22(26)25-15-8-13-23(18-25)14-16-24(17-23)21(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21H,8,13-18H2,1H3/t23-/m0/s1
  • InChiKey: KKPYYEIHMSFECK-QHCPKHFHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5S)-2-[di(phenyl)methyl]-2,9-diazaspiro[4.5]decane-9-carboxylic acid methyl ester
  • NCGC00010201
  • PCOP-65719

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0274 0.267 0.9769
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.2733 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.1698 0.6212
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Echinococcus granulosus single minded 2 0.0043 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.267 0.9769
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0235 0.0235
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Schistosoma mansoni single-minded 0.0059 0.0396 1
Brugia malayi hypothetical protein 0.0197 0.1859 0.6803
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1859 0.6803
Brugia malayi follicle stimulating hormone receptor 0.028 0.2733 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.267 0.9769
Toxoplasma gondii hypothetical protein 0.0274 0.267 1
Brugia malayi PAS domain containing protein 0.0059 0.0396 0.1449
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0396 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Onchocerca volvulus 0.0043 0.0235 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0274 0.267 0.9769
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0235 0.0859
Brugia malayi hypoxia-induced factor 1 0.0182 0.1698 0.6212
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.995262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 39.81071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (ADMET) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (ADMET) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 79.4328 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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