Detailed information for compound 455930

Basic information

Technical information
  • TDR Targets ID: 455930
  • Name: 1-adamantyl-(4-phenylpiperazin-1-yl)methanone
  • MW: 324.46 | Formula: C21H28N2O
  • H donors: 0 H acceptors: 1 LogP: 3.9 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C21H28N2O/c24-20(21-13-16-10-17(14-21)12-18(11-16)15-21)23-8-6-22(7-9-23)19-4-2-1-3-5-19/h1-5,16-18H,6-15H2
  • InChiKey: RVBAHCHQNBUSFJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-adamantyl-(4-phenyl-1-piperazinyl)methanone
  • 1-adamantyl-(4-phenylpiperazino)methanone
  • TimTec1_003642
  • BAS 05674408
  • ST052840
  • Adamantan-1-yl-(4-phenyl-piperazin-1-yl)-methanone
  • MLS000075047
  • SMR000013476
  • Oprea1_456377
  • Oprea1_657192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0092 0.3874
Giardia lamblia ABC transporter, putative 0.0029 0.0033 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0029 0.0033 1
Entamoeba histolytica ABC transporter, putative 0.0029 0.0033 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0029 0.0033 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.2073 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0185 0.0183
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2073 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0185 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0029 0.0033 1
Toxoplasma gondii hypothetical protein 0.2073 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0029 0.0033 0.5
Leishmania major pentamidine resistance protein 1 0.0029 0.0033 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.2073 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0029 0.0033 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0033 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0029 0.0033 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0029 0.0033 0.0032
Loa Loa (eye worm) hypothetical protein 0.0029 0.0033 0.0032
Trypanosoma brucei multidrug resistance protein E 0.0029 0.0033 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0029 0.0033 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0185 0.0183
Echinococcus multilocularis multidrug resistance associated protein 7 0.0029 0.0033 1
Schistosoma mansoni hypothetical protein 0.0041 0.0092 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0033 0.0032
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0029 0.0033 1
Entamoeba histolytica hypothetical protein 0.0029 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0092 0.0091
Trypanosoma brucei p-glycoprotein 0.0029 0.0033 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0029 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0032 0.0031
Echinococcus granulosus multidrug resistance associated protein 7 0.0029 0.0033 1
Leishmania major ABC-thiol transporter 0.0029 0.0033 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0029 0.0033 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0029 0.0033 1
Leishmania major p-glycoprotein e 0.0029 0.0033 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0029 0.0033 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0029 0.0033 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0185 1
Entamoeba histolytica multidrug resistance protein, putative 0.0029 0.0033 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0029 0.0033 0.5
Giardia lamblia MRP-like ABC transporter 0.0029 0.0033 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay ChEMBL. 17350260
IC50 (binding) > 100 uM Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay ChEMBL. 17350260
Inhibition (binding) = 0 % Inhibition of human 11beta-HSD2 at 10 uM by scintillation proximity assay ChEMBL. 17350260
Inhibition (binding) = 0 % Inhibition of human 11beta-HSD2 at 10 uM by scintillation proximity assay ChEMBL. 17350260
Potency (functional) 2.6169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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

1 literature reference was collected for this gene.

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