Detailed information for compound 455867

Basic information

Technical information
  • TDR Targets ID: 455867
  • Name: (4-ethylpiperazin-1-yl)-[3-(4-methoxyphenyl)- 1-adamantyl]methanone
  • MW: 382.539 | Formula: C24H34N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)C(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)OC
  • InChi: 1S/C24H34N2O2/c1-3-25-8-10-26(11-9-25)22(27)24-15-18-12-19(16-24)14-23(13-18,17-24)20-4-6-21(28-2)7-5-20/h4-7,18-19H,3,8-17H2,1-2H3
  • InChiKey: LGSVRPHTPVDTNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-ethyl-1-piperazinyl)-[3-(4-methoxyphenyl)-1-adamantyl]methanone
  • (4-ethylpiperazino)-[3-(4-methoxyphenyl)-1-adamantyl]methanone
  • T5626391

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia MRP-like ABC transporter 0.0032 0.0028 1
Trypanosoma brucei multidrug resistance protein E 0.0032 0.0028 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0028 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0032 0.0028 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0032 0.0028 0.0295
Schistosoma mansoni P2X receptor subunit 0.0278 0.0933 1
Entamoeba histolytica hypothetical protein 0.0032 0.0028 0.5
Giardia lamblia ABC transporter, putative 0.0032 0.0028 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0032 0.0028 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0028 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0028 0.0027
Echinococcus multilocularis p2X purinoceptor 4 0.0278 0.0933 1
Echinococcus multilocularis p2X purinoceptor 4 0.0278 0.0933 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0032 0.0028 0.5
Leishmania major pentamidine resistance protein 1 0.0032 0.0028 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0278 0.0933 1
Leishmania major p-glycoprotein e 0.0032 0.0028 0.5
Brugia malayi multidrug resistance related protein 1 0.0032 0.0028 0.5
Schistosoma mansoni P2X receptor subunit 0.0278 0.0933 1
Toxoplasma gondii hypothetical protein 0.2743 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0.1152 0.5
Loa Loa (eye worm) hypothetical protein 0.2743 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0278 0.0933 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0032 0.0028 1
Echinococcus multilocularis p2X purinoceptor 4 0.0278 0.0933 1
Schistosoma mansoni P2X receptor subunit 0.0278 0.0933 1
Schistosoma mansoni P2X receptor subunit 0.0278 0.0933 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0032 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0028 0.0027
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0.1152 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0028 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0032 0.0028 0.5
Echinococcus granulosus multidrug resistance associated protein 1 0.0032 0.0028 0.0295
Echinococcus granulosus p2X purinoceptor 4 0.0278 0.0933 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0027 0.0026
Echinococcus granulosus multidrug resistance associated protein 7 0.0032 0.0028 0.0295
Leishmania major ABC-thiol transporter 0.0032 0.0028 0.5
Entamoeba histolytica ABC transporter, putative 0.0032 0.0028 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.0032 0.0028 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0032 0.0028 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2743 1 1
Trypanosoma brucei p-glycoprotein 0.0032 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.2743 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0032 0.0028 0.0027
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0032 0.0028 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0032 0.0028 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0032 0.0028 0.0295
Entamoeba histolytica ATP-binding cassette protein, putative 0.0032 0.0028 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0028 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0032 0.0028 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.6 uM Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay ChEMBL. 17350260
IC50 (binding) = 0.6 uM Inhibition of human 11beta-HSD1 expressed in HEK293 cells after 2 hrs by scintillation proximity assay ChEMBL. 17350260
Inhibition (binding) = 51 % Inhibition of human 11beta-HSD2 at 10 uM by scintillation proximity assay ChEMBL. 17350260
Inhibition (binding) = 51 % 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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