Detailed information for compound 236326

Basic information

Technical information
  • TDR Targets ID: 236326
  • Name: 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[(3 ,4-dimethoxyphenyl)methyl-methylamino]propyl] -1,3-thiazolidin-4-one
  • MW: 528.746 | Formula: C30H44N2O4S
  • H donors: 1 H acceptors: 2 LogP: 6.62 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)CN(CCCN1C(=O)CSC1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
  • InChi: 1S/C30H44N2O4S/c1-29(2,3)22-16-21(17-23(27(22)34)30(4,5)6)28-32(26(33)19-37-28)14-10-13-31(7)18-20-11-12-24(35-8)25(15-20)36-9/h11-12,15-17,28,34H,10,13-14,18-19H2,1-9H3
  • InChiKey: AENYUXFGNVUDBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-[3-[(3,4-dimethoxyphenyl)methyl-methyl-amino]propyl]thiazolidin-4-one
  • 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-4-thiazolidinone
  • 2-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-[3-[(3,4-dimethoxyphenyl)methyl-methyl-amino]propyl]-1,3-thiazolidin-4-one
  • 2-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-[3-[methyl(veratryl)amino]propyl]thiazolidin-4-one
  • 2-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-[3-[(3,4-dimethoxybenzyl)-methyl-amino]propyl]thiazolidin-4-one

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis voltage dependent calcium channel 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 expressed 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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 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 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 P/Q-type calcium channel subunit alpha-1A, 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
Toxoplasma gondii 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
Echinococcus granulosus voltage dependent 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
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, 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 Muscle calcium channel subunit alpha-1, 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
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, 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
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
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, 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
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, 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
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
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
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, 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
Echinococcus granulosus voltage dependent L type calcium channel subunit|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
Loa Loa (eye worm) 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|voltage dependent L type calcium channel subu 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 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 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 calcium channel type A subunit alpha-1, 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
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) calcium channel 0.0093 0.2267 0.2205
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0014 0.0241 0.0162
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0093 0.2267 0.2267
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0007 0.008 0.008
Onchocerca volvulus 0.004 0.0902 0.1051
Brugia malayi serine/threonine-protein kinase plk-2 0.0089 0.2161 0.2097
Onchocerca volvulus 0.0314 0.79 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0007 0.008 0.008
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0007 0.008 0.008
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.2267 0.2267
Trypanosoma cruzi polo-like protein kinase, putative 0.0089 0.2161 0.5459
Echinococcus granulosus voltage dependent calcium channel 0.0032 0.072 0.072
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.004 0.0902 0.0902
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Loa Loa (eye worm) hypothetical protein 0.0032 0.072 0.0645
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0151 0.3757 1
Loa Loa (eye worm) dihydrofolate reductase 0.0396 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0093 0.2267 0.2205
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0007 0.008 0.008
Brugia malayi Pre-SET motif family protein 0.004 0.0902 0.0829
Loa Loa (eye worm) hypothetical protein 0.0028 0.062 0.0545
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0014 0.0241 0.0241
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0089 0.2161 0.5459
Trichomonas vaginalis set domain proteins, putative 0.0314 0.79 1
Plasmodium vivax SET domain protein, putative 0.004 0.0902 0.188
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.2267 0.2267
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.2267 0.2267
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0396 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0032 0.072 0.1363
Toxoplasma gondii hypothetical protein 0.0028 0.062 0.1079
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.004 0.0902 0.0902
Giardia lamblia Kinase, PLK 0.0089 0.2161 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0007 0.008 0.008
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.008 0.008
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 0.3757 1
Schistosoma mansoni ap endonuclease 0.0014 0.0241 0.0162
Echinococcus granulosus voltage dependent calcium channel 0.0093 0.2267 0.2267
Trichomonas vaginalis CAMK family protein kinase 0.0044 0.1015 0.1011
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.008 0.008
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0032 0.072 0.1363
Echinococcus granulosus FTZ F1 alpha 0.0007 0.008 0.008
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Chlamydia trachomatis dihydrofolate reductase 0.0396 1 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0089 0.2161 0.2097
Echinococcus multilocularis dihydrofolate reductase 0.0396 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0396 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.2161 0.2097
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0093 0.2267 0.2267
Entamoeba histolytica serine/threonine protein kinase, putative 0.0089 0.2161 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.004 0.0902 0.0829
Toxoplasma gondii transporter, cation channel family protein 0.0032 0.072 0.1363
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0093 0.2267 0.2205
Trichomonas vaginalis CAMK family protein kinase 0.0044 0.1015 0.1011
Brugia malayi exodeoxyribonuclease III family protein 0.0014 0.0241 0.0162
Schistosoma mansoni kinase 0.0045 0.1045 0.0973
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0038 0.0865 0.0865
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.004 0.0902 0.0829
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0007 0.008 0.008
Loa Loa (eye worm) voltage-dependent calcium channel 0.0032 0.072 0.0645
Trypanosoma cruzi polo-like protein kinase, putative 0.0089 0.2161 0.5459
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0151 0.3757 1
Echinococcus granulosus dihydrofolate reductase 0.0396 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0396 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.2267 0.2267
Echinococcus multilocularis FTZ F1 alpha 0.0007 0.008 0.008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.004 0.0902 0.0829
Schistosoma mansoni ap endonuclease 0.0014 0.0241 0.0162
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0093 0.2267 0.2267
Treponema pallidum exodeoxyribonuclease (exoA) 0.0014 0.0241 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0007 0.008 0.008
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0093 0.2267 0.2205
Loa Loa (eye worm) hypothetical protein 0.0028 0.062 0.0545
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0014 0.0241 0.0241
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.004 0.0902 0.188
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0007 0.008 0.008
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0276 0.6928 0.6903
Loa Loa (eye worm) hypothetical protein 0.0093 0.2267 0.2205
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.008 0.008
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0014 0.0241 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.2161 0.2506
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0089 0.2161 0.2161
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0089 0.2161 0.2161
Trypanosoma brucei polo-like protein kinase 0.0089 0.2161 0.5459
Brugia malayi Pre-SET motif family protein 0.0276 0.6928 0.6903
Echinococcus granulosus histone lysine methyltransferase setb 0.004 0.0902 0.0902
Loa Loa (eye worm) hypothetical protein 0.004 0.0902 0.0829
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.004 0.0902 0.0829
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0007 0.008 0.008
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.2267 0.2267
Schistosoma mansoni dihydrofolate reductase 0.0396 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 0.3757 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0089 0.2161 0.2661
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0007 0.008 0.008
Echinococcus multilocularis ecdysone induced protein 78C 0.0007 0.008 0.008
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0151 0.3757 1
Brugia malayi Dihydrofolate reductase 0.0396 1 1
Schistosoma mansoni voltage-gated cation channel 0.0093 0.2267 0.2205
Echinococcus granulosus ecdysone induced protein 78C 0.0007 0.008 0.008
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.2267 0.2267
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.008 0.008
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0151 0.3757 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.12 uM In vitro inhibition of K+ induced contractions of the isolated rat aorta. ChEMBL. 9784106
IC50 (functional) = 0.12 uM In vitro inhibition of K+ induced contractions of the isolated rat aorta. ChEMBL. 9784106
IC>80 (functional) = 1 uM In vitro inhibtion of veratridine induced rat myocardiac cell death. ChEMBL. 9784106

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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