Detailed information for compound 68564

Basic information

Technical information
  • TDR Targets ID: 68564
  • Name: 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]me thyl]-3-[[4-(methanesulfonamido)phenyl]methyl ]thiourea
  • MW: 479.656 | Formula: C23H33N3O4S2
  • H donors: 2 H acceptors: 2 LogP: 3.85 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOc1cc(ccc1C/N=C(/NCc1ccc(cc1)NS(=O)(=O)C)\S)C(C)(C)C
  • InChi: 1S/C23H33N3O4S2/c1-23(2,3)19-9-8-18(21(14-19)30-13-12-29-4)16-25-22(31)24-15-17-6-10-20(11-7-17)26-32(5,27)28/h6-11,14,26H,12-13,15-16H2,1-5H3,(H2,24,25,31)
  • InChiKey: JPGJXSZBRMESMX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methylsulfonylamino)phenyl]methyl]thiourea
  • 1-[4-tert-butyl-2-(2-methoxyethoxy)benzyl]-3-[4-(methanesulfonamido)benzyl]thiourea
  • 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
  • 1-[4-tert-butyl-2-(2-methoxyethoxy)benzyl]-3-(4-methanesulfonamidobenzyl)thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Brugia malayi olfactory channel protein osm-9 0.0004 0.0113 0.0113
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0113 0.0011
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0004 0.0102 0.5
Onchocerca volvulus 0.0004 0.0102 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0004 0.0102 0.0102
Loa Loa (eye worm) voltage-dependent calcium channel 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Schistosoma mansoni transient receptor potential channel 0.0004 0.0102 0.000000072678
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0102 0.000000072678
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Brugia malayi ion channel NompC 0.0004 0.0102 0.0102
Echinococcus multilocularis short transient receptor potential channel 6 0.0004 0.0113 0.0011
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit. C. elegans egl-36 ortholog 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) ryanodine receptor 0.0004 0.0102 0.0102
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) calcium channel 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0004 0.0102 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0004 0.0102 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0004 0.0102 0.0102
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0004 0.0102 0.0102
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0004 0.0102 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit 0.0004 0.0102 0.0102
Leishmania major hypothetical protein, conserved 0.0004 0.0102 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0004 0.0102 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.0281 1 1
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0004 0.0102 0.0102
Echinococcus granulosus short transient receptor potential channel 6 0.0004 0.0113 0.0011
Echinococcus multilocularis calcium activated potassium channel 0.0005 0.014 0.0038
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0004 0.0102 0.0102
Brugia malayi cation channel family protein 0.0004 0.0102 0.0102
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) voltage-gated calcium channel 0.0004 0.0102 0.0102
Leishmania major hypothetical protein, unknown function 0.0004 0.0102 0.5
Brugia malayi Transient-receptor-potential like protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Echinococcus granulosus calcium activated potassium channel 0.0005 0.014 0.0038
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0004 0.0102 0.0102
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0004 0.0102 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0004 0.0102 0.5
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0004 0.0102 0.0102
Brugia malayi hypothetical protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0102 0.000000072678
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0102 0.000000072678
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0004 0.0102 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0004 0.0102 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Brugia malayi cation channel family protein 0.0004 0.0102 0.0102
Toxoplasma gondii hypothetical protein 0.0004 0.0102 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0004 0.0102 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0113 0.0011
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0004 0.0102 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated calcium channel, alpha subunit 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Schistosoma mansoni transient receptor potential channel 0.0004 0.0102 0.000000072678
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Toxoplasma gondii transporter, cation channel family protein 0.0004 0.0102 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.0281 1 1
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Brugia malayi voltage-dependent calcium channel 0.0004 0.0102 0.0102
Toxoplasma gondii hypothetical protein 0.0004 0.0102 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.0004 0.0102 0.0102
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0004 0.0102 0.5
Echinococcus granulosus dual specificity mitogen activated protein 0.0281 1 1
Schistosoma mansoni transient receptor potential channel 0.0004 0.0113 0.0011
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0113 0.0011
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0004 0.0102 0.5
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0004 0.0102 0.0102
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.0281 1 1
Schistosoma mansoni protein kinase 0.0281 1 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) ion channel NompC 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Giardia lamblia Kinase, NEK 0.0001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0004 0.0102 0.0102
Brugia malayi Voltage-gated calcium channel, P/Q-type, alpha subunit. C. elegans unc-2 ortholog 0.0004 0.0102 0.0102

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 uM In vitro induction of 45 [Ca2+] influx in rat DRG neurons (ineffective at 30 uM) ChEMBL. 15026052
IC50 (functional) = 0.06 uM In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat DRG neurons ChEMBL. 15026052
IC50 (functional) = 0.06 uM In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat DRG neurons ChEMBL. 15026052

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.