Detailed information for compound 1763160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.414 | Formula: C20H24N2O7
  • H donors: 1 H acceptors: 4 LogP: 3.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)C1=C(C)OC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)C)N)C
  • InChi: 1S/C20H24N2O7/c1-10(2)27-19(23)15-12(5)29-18(21)17(20(24)28-11(3)4)16(15)13-7-6-8-14(9-13)22(25)26/h6-11,16H,21H2,1-5H3
  • InChiKey: CJAYJOPOFLZZNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Voltage-gated L-type calcium channel alpha-1C subunit Starlite/ChEMBL References
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1D subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Trypanosoma brucei gambiense calcium channel protein, putative 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
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 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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 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
Schistosoma mansoni voltage-gated cation channel 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
Schistosoma japonicum Muscle calcium channel subunit alpha-1, 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 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 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 granulosus voltage dependent calcium channel 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
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
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, 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
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
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
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 P/Q-type calcium channel subunit alpha-1A, 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 granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 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
Loa Loa (eye worm) hypothetical protein 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 Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative 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
Echinococcus multilocularis voltage dependent calcium channel 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 ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B 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
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii 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
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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0196 0.1424 0.1424
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0214 0.157 0.157
Schistosoma mansoni BC026374 protein (S09 family) 0.0214 0.157 0.157
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0006 0.0006
Echinococcus multilocularis transient receptor potential cation channel 0.0334 0.2536 0.2536
Echinococcus granulosus BC026374 protein S09 family 0.0214 0.157 0.157
Loa Loa (eye worm) hypothetical protein 0.005 0.0254 0.0254
Brugia malayi Carboxylesterase family protein 0.0214 0.157 0.157
Schistosoma mansoni ap endonuclease 0.0019 0.0006 0.0006
Echinococcus granulosus transient receptor potential cation channel 0.0018 0.000000026593 0.000000026593
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0196 0.1424 0.1424
Loa Loa (eye worm) hypothetical protein 0.0057 0.0313 0.0313
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0006 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1266 1 1
Onchocerca volvulus 0.0214 0.157 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0254 0.0254
Brugia malayi Carboxylesterase family protein 0.0214 0.157 0.157
Schistosoma mansoni ap endonuclease 0.0019 0.0006 0.0006
Echinococcus multilocularis para nitrobenzyl esterase 0.0214 0.157 0.157
Echinococcus granulosus transient receptor potential cation channel 0.0334 0.2532 0.2532
Loa Loa (eye worm) hypothetical protein 0.0074 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Echinococcus multilocularis voltage dependent calcium channel 0.0196 0.1424 0.1424
Schistosoma mansoni neuroligin 3 (S09 family) 0.0214 0.157 0.157
Toxoplasma gondii hypothetical protein 0.0057 0.0313 0.6864
Onchocerca volvulus 0.0214 0.157 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0196 0.1424 0.1424
Mycobacterium ulcerans carboxylesterase, LipT 0.0214 0.157 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0196 0.1424 0.1424
Loa Loa (eye worm) voltage-dependent calcium channel 0.0074 0.0453 0.0453
Loa Loa (eye worm) carboxylesterase 0.0214 0.157 0.157
Echinococcus granulosus acetylcholinesterase 0.1266 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0074 0.0453 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0074 0.0453 1
Echinococcus granulosus voltage dependent calcium channel 0.0074 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0196 0.1424 0.1424
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1266 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0214 0.157 1
Brugia malayi hypothetical protein 0.0214 0.157 0.157
Echinococcus granulosus ankyrin repeat protein 0.0316 0.2392 0.2392
Echinococcus granulosus voltage dependent calcium channel 0.0196 0.1424 0.1424
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0196 0.1424 0.1424
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0214 0.157 0.157
Echinococcus multilocularis carboxylesterase 5A 0.1266 1 1
Brugia malayi Carboxylesterase family protein 0.0214 0.157 0.157
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0196 0.1424 0.1424
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0196 0.1424 0.1424
Schistosoma mansoni acetylcholinesterase 0.0214 0.157 0.157
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Brugia malayi Carboxylesterase family protein 0.1266 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0196 0.1424 0.1424
Echinococcus multilocularis neuroligin 0.0214 0.157 0.157
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Onchocerca volvulus 0.0214 0.157 0.5
Echinococcus multilocularis ankyrin repeat protein 0.0316 0.2392 0.2392
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0214 0.157 1
Echinococcus multilocularis acetylcholinesterase 0.1266 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0214 0.157 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0074 0.0453 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0313 0.0313
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0214 0.157 0.157
Loa Loa (eye worm) carboxylesterase 0.0214 0.157 0.157
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0006 0.0006
Echinococcus multilocularis voltage dependent calcium channel 0.0196 0.1424 0.1424
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0006 0.0006
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0214 0.157 0.157
Echinococcus multilocularis transient receptor potential cation channel 0.0018 0.000000026593 0.000000026593
Echinococcus granulosus neuroligin 0.0214 0.157 0.157
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0254 0.0254
Echinococcus granulosus para nitrobenzyl esterase 0.0214 0.157 0.157
Schistosoma mansoni gliotactin 0.0214 0.157 0.157
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0128 0.0128
Onchocerca volvulus 0.0214 0.157 0.5
Loa Loa (eye worm) hypothetical protein 0.1266 1 1
Echinococcus multilocularis acetylcholinesterase 0.1266 1 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0196 0.1424 0.1424
Loa Loa (eye worm) calcium channel 0.0196 0.1424 0.1424
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Echinococcus multilocularis BC026374 protein (S09 family) 0.0214 0.157 0.157
Loa Loa (eye worm) hypothetical protein 0.1266 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0128 0.0128
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0214 0.157 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0006 0.5
Echinococcus granulosus acetylcholinesterase 0.1266 1 1
Loa Loa (eye worm) carboxylesterase 0.1266 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0006 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0006 0.5
Onchocerca volvulus 0.0214 0.157 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.157 0.157
Brugia malayi Carboxylesterase family protein 0.0214 0.157 0.157
Schistosoma mansoni voltage-gated cation channel 0.0196 0.1424 0.1424
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0196 0.1424 0.1424
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.0034 0.0128 0.0128
Mycobacterium tuberculosis Carboxylesterase LipT 0.0214 0.157 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0214 0.157 0.157
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0316 0.2392 0.2392
Echinococcus granulosus carboxylesterase 5A 0.1266 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0006 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.86 uM Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay ChEMBL. 23688558
IC50 (binding) = 1.39 uM Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay ChEMBL. 23688558

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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