Detailed information for compound 253738

Basic information

Technical information
  • TDR Targets ID: 253738
  • Name: 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl] -3-[(4-tert-butylphenyl)methyl]thiourea
  • MW: 401.565 | Formula: C22H31N3O2S
  • H donors: 2 H acceptors: 0 LogP: 4.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCOc1ccc(cc1OC)C/N=C(/NCc1ccc(cc1)C(C)(C)C)\S
  • InChi: 1S/C22H31N3O2S/c1-22(2,3)18-8-5-16(6-9-18)14-24-21(28)25-15-17-7-10-19(27-12-11-23)20(13-17)26-4/h5-10,13H,11-12,14-15,23H2,1-4H3,(H2,24,25,28)
  • InChiKey: CRYDRZCVOYLUOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[4-(2-aminoethoxy)-3-methoxy-phenyl]methyl]-3-[(4-tert-butylphenyl)methyl]thiourea
  • 1-[[4-(2-azanylethoxy)-3-methoxy-phenyl]methyl]-3-[(4-tert-butylphenyl)methyl]thiourea
  • 1-[4-(2-aminoethoxy)-3-methoxy-benzyl]-3-(4-tert-butylbenzyl)thiourea
  • 3-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-1-[(4-tert-butylphenyl)methyl]thiourea
  • 3-[[4-(2-aminoethoxy)-3-methoxy-phenyl]methyl]-1-[(4-tert-butylphenyl)methyl]thiourea
  • 3-[4-(2-aminoethoxy)-3-methoxy-benzyl]-1-(4-tert-butylbenzyl)thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References
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
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0008 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0008 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0008 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0008 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0008 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Toxoplasma gondii hypothetical protein 0.0008 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0008 0 0.5
Leishmania major hypothetical protein, conserved 0.0008 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0008 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0008 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Toxoplasma gondii hypothetical protein 0.0008 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0008 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0008 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0008 1 1
Schistosoma mansoni transient receptor potential channel 0.0008 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0008 0 0.5
Leishmania major hypothetical protein, unknown function 0.0008 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0008 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0008 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0008 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0008 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0008 1 1

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 0.062 uM kg-1 Threshold dose required to cause increase in airway opening pressure in carotid artery of guinea pig after intravenous administration ChEMBL. 8960554
EC50 (functional) = 132 nM Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake ChEMBL. 22796184
EC50 (functional) = 0.17 uM Compound tested in vitro for [Ca2+] influx into neonatal rat dorsal root ganglia (DRG) ChEMBL. 8960554
EC50 (functional) = 0.17 uM Compound tested in vitro for [Ca2+] influx into neonatal rat dorsal root ganglia (DRG) ChEMBL. 8960554
ED50 (functional) = 0.4 uM kg-1 In vivo tail-flick latency after subcutaneous administration in mouse as an evaluation of antinociceptive potency ChEMBL. 8960554
ED50 (functional) = 0.4 uM kg-1 In vivo tail-flick latency after subcutaneous administration in mouse as an evaluation of antinociceptive potency ChEMBL. 8960554
ED50 (functional) = 0.49 uM kg-1 Compound tested for in vivo writhing antinociceptive assay in mouse after subcutaneous administration ChEMBL. 8960554
ED50 (functional) = 0.49 uM kg-1 Compound tested for in vivo writhing antinociceptive assay in mouse after subcutaneous administration ChEMBL. 8960554
ED50 (functional) = 1.45 uM kg-1 In vivo tail-flick latency after peroral administration in mouse as an evaluation of antinociceptive potency ChEMBL. 8960554
ED50 (functional) = 1.45 uM kg-1 In vivo tail-flick latency after peroral administration in mouse as an evaluation of antinociceptive potency ChEMBL. 8960554
ED50 (functional) = 2.55 uM kg-1 Compound tested for in vivo writhing antinociceptive assay in mouse after peroral administration ChEMBL. 8960554
ED50 (functional) = 2.55 uM kg-1 Compound tested for in vivo writhing antinociceptive assay in mouse after peroral administration ChEMBL. 8960554
Ki (functional) Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of calcium uptake ChEMBL. 22796184
Ki (binding) = 84 nM Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells ChEMBL. 22796184

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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