Detailed information for compound 2153258

Basic information

Technical information
  • TDR Targets ID: 2153258
  • Name: ethyl 4-[di(phenyl)methyl]-1-[3,3-di(phenyl)p ropanoyl]piperazine-2-carboxylate
  • MW: 532.273 | Formula: C35H36N2O3
  • H donors: 0 H acceptors: 2 LogP: 6.39 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1CN(CCN1C(=O)CC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
  • InChi: InChI=1S/C35H36N2O3/c1-2-40-35(39)32-26-36(34(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-24-37(32)33(38)25-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,31-32,34H,2,23-26H2,1H3
  • InChiKey: KKZWTCQQRNGVOY-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[di(phenyl)methyl]-1-[1-oxo-3,3-di(phenyl)propyl]-2-piperazinecarboxylic acid ethyl ester
  • 4-[di(phenyl)methyl]-1-[3,3-di(phenyl)propanoyl]piperazine-2-carboxylic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b No references
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit No references
Homo sapiens calcium channel, voltage-dependent, beta 1 subunit No references
Homo sapiens calcium channel, voltage-dependent, alpha 2/delta subunit 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus high voltage activated calcium channel beta Get druggable targets OG5_128949 All targets in OG5_128949
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 Get druggable targets OG5_128949 All targets in OG5_128949
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-dependent L-type calcium channel beta-2 subunit Get druggable targets OG5_128949 All targets in OG5_128949
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit Get druggable targets OG5_128949 All targets in OG5_128949
Echinococcus multilocularis high voltage activated calcium channel beta Get druggable targets OG5_128949 All targets in OG5_128949
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04863 calcium channel, voltage-dependent, beta 2 subunit, putative Get druggable targets OG5_128949 All targets in OG5_128949
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cache domain containing protein calcium channel, voltage-dependent, alpha 2/delta subunit 1 1091 aa 1161 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0093 0.0059 0.0059
Echinococcus granulosus voltage dependent calcium channel subunit 0.0202 0.1784 0.3101
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.0719 1 1
Schistosoma mansoni hypothetical protein 0.0104 0.0236 0.0436
Loa Loa (eye worm) calcium channel 0.0093 0.0059 0.0059
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0349 0.4123 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0093 0.0059 0.0059
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0202 0.1784 0.3101
Echinococcus multilocularis high voltage activated calcium channel beta 0.0349 0.4123 0.7308
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0098 0.0131 0.0176
Echinococcus granulosus high voltage activated calcium channel beta 0.0349 0.4123 0.7308
Schistosoma mansoni serine-rich repeat protein 0.0104 0.0236 0.0436
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.1653 0.3922
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 0.562 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.0443 0.562 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.073 uM Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0 PATENT. No reference
IC50 (binding) = 0.12 uM Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0 PATENT. No reference
IC50 (binding) = 0.16 uM Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0 PATENT. No reference
IC50 (binding) = 5.028 uM Antagonist activity at alpha1A/alpha2delta/beta1b P/Q-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0 PATENT. No reference
IC50 (binding) = 210 uM Antagonist activity at alpha1C/alpha2delta/beta1b L-type calcium channel (unknown origin) expressed in HEK293 cells assessed as 0 PATENT. 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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