Detailed information for compound 1391355

Basic information

Technical information
  • TDR Targets ID: 1391355
  • Name: 2-(1-adamantyl)-N-[(4-fluorophenyl)methyl]ace tamide
  • MW: 301.398 | Formula: C19H24FNO
  • H donors: 1 H acceptors: 1 LogP: 4.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)F
  • InChi: 1S/C19H24FNO/c20-17-3-1-13(2-4-17)12-21-18(22)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-12H2,(H,21,22)
  • InChiKey: WGPDZNFKZQIXHQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-adamantyl)-N-(4-fluorobenzyl)acetamide
  • 2-(1-adamantyl)-N-[(4-fluorophenyl)methyl]ethanamide
  • Oprea1_260571
  • MLS001164384
  • SMR000496590
  • ZINC04996841

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0198 0.0838 0.5
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0198 0.0838 0.5
Leishmania major phosphoglycerate kinase B, cytosolic 0.0198 0.0838 0.0838
Brugia malayi vesicular acetylcholine transporter unc-17 0.0941 0.581 0.581
Loa Loa (eye worm) hypothetical protein 0.0286 0.1424 0.064
Echinococcus multilocularis vesicular acetylcholine transporter 0.0941 0.581 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0198 0.0838 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0198 0.0838 0.0838
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1568 1 1
Loa Loa (eye worm) hypothetical protein 0.1568 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0941 0.581 1
Plasmodium falciparum phosphoglycerate kinase 0.0198 0.0838 0.5
Giardia lamblia Phosphoglycerate kinase 0.0198 0.0838 0.5
Loa Loa (eye worm) hypothetical protein 0.0801 0.4874 0.4405
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0198 0.0838 0.5
Treponema pallidum phosphoglycerate kinase 0.0198 0.0838 0.5
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0198 0.0838 0.5
Entamoeba histolytica phosphoglycerate kinase, putative 0.0198 0.0838 0.5
Brugia malayi hypothetical protein 0.0286 0.1424 0.1424
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1424 0.1179
Trypanosoma brucei phosphoglycerate kinase 0.0198 0.0838 0.0838
Schistosoma mansoni vesicular acetylcholine transporter 0.0941 0.581 1
Brugia malayi Phosphoglycerate kinase 0.0198 0.0838 0.0838
Mycobacterium ulcerans phosphoglycerate kinase 0.0198 0.0838 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0198 0.0838 0.0838
Leishmania major C-8 sterol isomerase-like protein 0.1568 1 1
Leishmania major phosphoglycerate kinase C, glycosomal 0.0198 0.0838 0.0838
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0941 0.581 0.5
Trypanosoma brucei phosphoglycerate kinase 0.0198 0.0838 0.0838
Chlamydia trachomatis phosphoglycerate kinase 0.0198 0.0838 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1424 0.1179
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0198 0.0838 0.5
Plasmodium vivax phosphoglycerate kinase, putative 0.0198 0.0838 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0941 0.581 0.5427
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0198 0.0838 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.1568 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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