Detailed information for compound 30915

Basic information

Technical information
  • TDR Targets ID: 30915
  • Name: 4-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4 ]benzothiazin-1-yl]methyl]morpholine
  • MW: 392.514 | Formula: C23H24N2O2S
  • H donors: 0 H acceptors: 0 LogP: 3.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1Sc2ccccc2n2c1ccc2CN1CCOCC1
  • InChi: 1S/C23H24N2O2S/c1-26-19-9-6-17(7-10-19)23-21-11-8-18(16-24-12-14-27-15-13-24)25(21)20-4-2-3-5-22(20)28-23/h2-11,23H,12-16H2,1H3
  • InChiKey: ITLDTMVIVXQASZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(4-methoxyphenyl)-1-(morpholin-4-ylmethyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine
  • 4-(4-methoxyphenyl)-1-(morpholinomethyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense calcium channel protein, 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
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, 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 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 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
Echinococcus multilocularis voltage dependent calcium channel type d subunit 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 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 ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C 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
Toxoplasma gondii hypothetical protein 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) 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
Echinococcus multilocularis voltage dependent calcium channel 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 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 japonicum Voltage-dependent calcium channel type A subunit alpha-1, 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 ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A 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
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
Toxoplasma gondii transporter, cation channel family 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 Muscle calcium channel subunit alpha-1, 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
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, 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
Neospora caninum 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
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 Voltage-dependent calcium channel type D 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 high voltage-activated calcium channel Cav2A 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

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 granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.019 0 0.5
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0396 0.249 0.5
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.1016 1 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.019 0 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.019 0 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.019 0 0.5
Schistosoma mansoni 3-dehydroquinate synthase 0.0396 0.249 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.019 0 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.019 0 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0621 0.5214 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.1016 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.019 0 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.019 0 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.019 0 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0621 0.5214 0.3627
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.1016 1 1
Loa Loa (eye worm) calcium channel 0.019 0 0.5
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0621 0.5214 0.3627
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0621 0.5214 0.5
Echinococcus granulosus voltage dependent calcium channel 0.019 0 0.5
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0396 0.249 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -5.3 Inhibition of [3H]-nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50 ChEMBL. 9016337
IC50 (binding) > 5000 nM Inhibition of [3H]-nitrendipine binding at L-type [Ca2+] channel in rat cortex homogenate by 50%. ChEMBL. 7473567
IC50 (binding) > 5000 nM Inhibition of [3H]-nitrendipine binding at L-type [Ca2+] channel in rat cortex homogenate by 50%. ChEMBL. 7473567
Ki (binding) nM Displacement of [3H]-nitrendipine from calcium channel in rat cortex homogenate (Not Determined) ChEMBL. 7473567
Ki (binding) 0 nM Displacement of [3H]-nitrendipine from calcium channel in rat cortex homogenate (Not Determined) ChEMBL. 7473567
Log IC50 (binding) = 5.3 Inhibition of [3H]-nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50 ChEMBL. 9016337

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

2 literature references were collected for this gene.

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