Detailed information for compound 102734

Basic information

Technical information
  • TDR Targets ID: 102734
  • Name: 1-O-[(4-chlorophenyl)methyl] 4-O-cyclopentyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino ]butanedioate
  • MW: 425.903 | Formula: C21H28ClNO6
  • H donors: 1 H acceptors: 3 LogP: 4.1 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C[C@@H](C(=O)OCc1ccc(cc1)Cl)NC(=O)OC(C)(C)C)OC1CCCC1
  • InChi: 1S/C21H28ClNO6/c1-21(2,3)29-20(26)23-17(12-18(24)28-16-6-4-5-7-16)19(25)27-13-14-8-10-15(22)11-9-14/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,23,26)/t17-/m0/s1
  • InChiKey: ZVKHDNBOVQSMTO-KRWDZBQOSA-N  

Network

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Synonyms

  • O1-[(4-chlorophenyl)methyl] O4-cyclopentyl (2S)-2-(tert-butoxycarbonylamino)butanedioate
  • (2S)-2-[[tert-butoxy(oxo)methyl]amino]butanedioic acid O1-[(4-chlorophenyl)methyl] ester O4-cyclopentyl ester
  • O1-[(4-chlorophenyl)methyl] O4-cyclopentyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
  • (2S)-2-(tert-butoxycarbonylamino)succinic acid O1-(4-chlorobenzyl) ester O4-cyclopentyl ester
  • (4-chlorophenyl)methyl cyclopentyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
  • (4-chlorophenyl)methyl cyclopentyl (2S)-2-(tert-butoxycarbonylamino)butanedioate
  • (2S)-2-[(tert-butoxy-oxomethyl)amino]butanedioic acid (4-chlorophenyl)methyl ester cyclopentyl ester
  • (2S)-2-(tert-butoxycarbonylamino)succinic acid (4-chlorobenzyl) ester cyclopentyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, N type, alpha 1B subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein 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
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:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A 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
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) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical 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
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
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
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 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
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
Loa Loa (eye worm) calcium channel 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
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
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
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel 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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 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
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, 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
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 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 L type calcium channel subunit|voltage dependent calcium channel 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
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 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 calcium channel 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
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
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 japonicum expressed protein 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
Schistosoma mansoni high voltage-activated calcium channel Cav2A 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
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii hypothetical protein 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

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 transporter, cation channel family protein 0.0024 0.0108 0.0306
Onchocerca volvulus 0.0293 1 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.353 1
Echinococcus multilocularis General substrate transporter 0.0101 0.2923 0.7574
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.3491 0.9844
Loa Loa (eye worm) hypothetical protein 0.0293 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0071 0.1815 1
Schistosoma mansoni glucose transport protein 0.0117 0.353 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.353 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0108 0.0108
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.3491 0.9844
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.353 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0116 0.3491 0.9886
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0116 0.3491 0.9886
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.353 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3491 0.3491
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.353 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0117 0.353 1
Leishmania major glucose transporter, lmgt3 0.0036 0.0551 0.5
Schistosoma mansoni glucose transport protein 0.0117 0.353 1
Echinococcus granulosus General substrate transporter 0.0101 0.2923 0.8226
Leishmania major glucose transporter/membrane transporter D2, putative 0.0036 0.0551 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.3491 0.9844
Brugia malayi Sugar transporter family protein 0.0117 0.353 0.006
Plasmodium falciparum hexose transporter 0.0117 0.353 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.3491 0.9844
Plasmodium vivax hexose transporter 0.0117 0.353 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0116 0.3491 0.9886
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0071 0.1815 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0049 0.1027 0.2686
Loa Loa (eye worm) calcium channel 0.0116 0.3491 0.3491
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.353 1
Schistosoma mansoni hypothetical protein 0.0117 0.353 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0116 0.3491 0.9886
Loa Loa (eye worm) sugar transporter 0.0117 0.353 0.353
Toxoplasma gondii facilitative glucose transporter GT1 0.0117 0.353 1
Leishmania major glucose transporter, lmgt1 0.0036 0.0551 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.353 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.3491 0.9844
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.3491 0.9844
Loa Loa (eye worm) voltage-dependent calcium channel 0.0024 0.0108 0.0108
Schistosoma mansoni glucose transport protein 0.0117 0.353 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.353 1
Leishmania major glucose transporter, lmgt2 0.0036 0.0551 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.3 uM In vitro inhibition against N-type calcium influx in IMR-32 cells ChEMBL. 11514140
IC50 (functional) = 3.3 uM In vitro inhibition against N-type calcium influx in IMR-32 cells ChEMBL. 11514140
IC50 (functional) = 16 uM In vitro inhibition against L-type calcium influx in mouse pituitary tumor derived cells (AtT-20) ChEMBL. 11514140
Selectivity ratio (functional) = 4.8 Selectivity ratio between the L-type to N-type calcium influx ChEMBL. 11514140

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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