Detailed information for compound 455958

Basic information

Technical information
  • TDR Targets ID: 455958
  • Name: (4-benzoylpiperazin-1-yl)-[3-(4-methylphenyl) -1-adamantyl]methanone
  • MW: 442.592 | Formula: C29H34N2O2
  • H donors: 0 H acceptors: 2 LogP: 5.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)N1CCN(CC1)C(=O)c1ccccc1
  • InChi: 1S/C29H34N2O2/c1-21-7-9-25(10-8-21)28-16-22-15-23(17-28)19-29(18-22,20-28)27(33)31-13-11-30(12-14-31)26(32)24-5-3-2-4-6-24/h2-10,22-23H,11-20H2,1H3
  • InChiKey: UHHJYIWTSWJHKP-UHFFFAOYSA-N  

Network

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Synonyms

  • (4-benzoylpiperazin-1-yl)-[3-(p-tolyl)-1-adamantyl]methanone
  • (4-benzoyl-1-piperazinyl)-[3-(p-tolyl)-1-adamantyl]methanone
  • [3-(4-methylphenyl)-1-adamantyl]-[4-(phenylcarbonyl)piperazin-1-yl]methanone
  • (4-benzoylpiperazino)-[3-(p-tolyl)-1-adamantyl]methanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii PAN domain-containing protein 0.0927 0.6847 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0212 0.1027 0.1322
Onchocerca volvulus 0.0145 0.0477 0.0614
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0367 0.2286 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0212 0.1027 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.0477 0.0614
Echinococcus granulosus potassium voltage gated channel protein 0.0205 0.097 0.2331
Echinococcus multilocularis potassium voltage gated channel protein 0.0205 0.097 0.2331
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0209 0.1003 0.0553
Schistosoma mansoni voltage-gated potassium channel 0.0205 0.097 0.0518
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0404 0.2592 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0404 0.2592 1
Onchocerca volvulus 0.0179 0.0759 0.0978
Schistosoma mansoni hypothetical protein 0.0212 0.1027 0.0578
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0404 0.2592 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0404 0.2592 1
Echinococcus multilocularis voltage dependent calcium channel 0.0404 0.2592 1
Loa Loa (eye worm) hypothetical protein 0.0283 0.1606 0.2068
Brugia malayi hypothetical protein 0.0145 0.0477 0.0614
Echinococcus granulosus tissue type plasminogen activator 0.0212 0.1027 0.2601
Onchocerca volvulus 0.0145 0.0477 0.0614
Loa Loa (eye worm) hypothetical protein 0.0145 0.0477 0.0614
Brugia malayi Trypsin family protein 0.104 0.7767 1
Schistosoma mansoni voltage-gated cation channel 0.0404 0.2592 0.2221
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0205 0.097 0.1248
Onchocerca volvulus 0.0145 0.0477 0.0614
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0404 0.2592 1
Onchocerca volvulus 0.0209 0.1003 0.1292
Loa Loa (eye worm) trypsin family protein 0.0145 0.0477 0.0614
Loa Loa (eye worm) hypothetical protein 0.0209 0.1003 0.1292
Brugia malayi SEA domain containing protein 0.0179 0.0759 0.0978
Schistosoma mansoni serine-type protease inhibitor 0.1314 1 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0179 0.0759 0.0978
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0173 0.0709 0.0244
Onchocerca volvulus 0.0895 0.6589 0.8484
Onchocerca volvulus 0.0209 0.1003 0.1292
Toxoplasma gondii hypothetical protein 0.0283 0.1606 0.2346
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0404 0.2592 0.2221
Brugia malayi Kringle domain containing protein 0.0212 0.1027 0.1322
Onchocerca volvulus 0.0209 0.1003 0.1292
Loa Loa (eye worm) hypothetical protein 0.0404 0.2592 0.3337
Onchocerca volvulus 0.0145 0.0477 0.0614
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1101 0.8265 0.8179
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.104 0.7767 0.7655
Loa Loa (eye worm) hypothetical protein 0.0179 0.0759 0.0978
Loa Loa (eye worm) hypothetical protein 0.104 0.7767 1
Echinococcus multilocularis tissue type plasminogen activator 0.0212 0.1027 0.2601
Loa Loa (eye worm) hypothetical protein 0.0179 0.0759 0.0978
Onchocerca volvulus 0.0179 0.0759 0.0978
Toxoplasma gondii kringle domain-containing protein 0.0212 0.1027 0.15
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0212 0.1027 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.0791 0.1018
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0404 0.2592 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.0477 0.0614
Toxoplasma gondii transporter, cation channel family protein 0.0329 0.1974 0.2883
Loa Loa (eye worm) hypothetical protein 0.0212 0.1027 0.1322
Echinococcus granulosus voltage dependent calcium channel 0.0329 0.1974 0.708
Brugia malayi Cation transporter family protein 0.0209 0.1003 0.1292
Mycobacterium ulcerans hypothetical protein 0.0145 0.0477 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.0477 0.0614
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0209 0.1003 0.0553
Brugia malayi Trypsin family protein 0.0145 0.0477 0.0614
Toxoplasma gondii PAN domain-containing protein 0.0927 0.6847 1
Brugia malayi Trypsin-like protease protein 5 0.0145 0.0477 0.0614
Echinococcus multilocularis voltage dependent calcium channel 0.0404 0.2592 1
Loa Loa (eye worm) calcium channel 0.0404 0.2592 0.3337
Loa Loa (eye worm) voltage-dependent calcium channel 0.0329 0.1974 0.2542
Brugia malayi Trypsin family protein 0.0145 0.0477 0.0614
Onchocerca volvulus 0.0212 0.1027 0.1322
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0205 0.097 0.2331
Schistosoma mansoni hypothetical protein 0.0179 0.0759 0.0297
Loa Loa (eye worm) hypothetical protein 0.0205 0.097 0.1248
Brugia malayi Muscle positioning protein 4 0.0179 0.0759 0.0978
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0367 0.2286 1
Brugia malayi Protein kinase domain containing protein 0.0212 0.1027 0.1322
Onchocerca volvulus 0.0179 0.0759 0.0978
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0404 0.2592 0.3337
Onchocerca volvulus 0.0179 0.0759 0.0978
Leishmania major hypothetical protein, conserved 0.0212 0.1027 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.1003 0.1292
Schistosoma mansoni voltage-gated potassium channel 0.0205 0.097 0.0518
Onchocerca volvulus 0.0179 0.0759 0.0978
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0404 0.2592 1
Onchocerca volvulus 0.0145 0.0477 0.0614
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0198 0.0911 0.2052
Echinococcus granulosus voltage dependent calcium channel 0.0404 0.2592 1
Loa Loa (eye worm) hypothetical protein 0.104 0.7767 1
Loa Loa (eye worm) hypothetical protein 0.0283 0.1606 0.2068
Loa Loa (eye worm) hypothetical protein 0.0329 0.1974 0.2542
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0145 0.0477 0.0614
Loa Loa (eye worm) hypothetical protein 0.0145 0.0477 0.0614
Onchocerca volvulus 0.104 0.7767 1
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0404 0.2592 0.2221
Brugia malayi Trypsin family protein 0.0145 0.0477 0.0614

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 36 uM Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay ChEMBL. 17350260
IC50 (binding) = 36 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

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

1 literature reference was collected for this gene.

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