Detailed information for compound 68317

Basic information

Technical information
  • TDR Targets ID: 68317
  • Name: 1-[(4-tert-butyl-2-propan-2-yloxyphenyl)methy l]-3-[[4-(methanesulfonamido)phenyl]methyl]th iourea
  • MW: 463.656 | Formula: C23H33N3O3S2
  • H donors: 2 H acceptors: 2 LogP: 4.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1cc(ccc1C/N=C(/NCc1ccc(cc1)NS(=O)(=O)C)\S)C(C)(C)C)C
  • InChi: 1S/C23H33N3O3S2/c1-16(2)29-21-13-19(23(3,4)5)10-9-18(21)15-25-22(30)24-14-17-7-11-20(12-8-17)26-31(6,27)28/h7-13,16,26H,14-15H2,1-6H3,(H2,24,25,30)
  • InChiKey: RVTFEAXXXDVAIY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-tert-butyl-2-isopropoxy-phenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
  • 1-[(4-tert-butyl-2-isopropoxyphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
  • 1-[(4-tert-butyl-2-propan-2-yloxy-phenyl)methyl]-3-[[4-(methylsulfonylamino)phenyl]methyl]thiourea
  • 1-(4-tert-butyl-2-isopropoxy-benzyl)-3-[4-(methanesulfonamido)benzyl]thiourea
  • 1-[(4-tert-butyl-2-propan-2-yloxyphenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
  • 1-[(4-tert-butyl-2-isopropoxy-phenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
  • 1-[(4-tert-butyl-2-isopropoxyphenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
  • 1-(4-tert-butyl-2-isopropoxy-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
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0049 0.1993 0.5232
Treponema pallidum nitrogen fixation protein (rnfC) 0.0018 0.0228 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0023 0.0518 0.1359
Echinococcus granulosus Nuclear hormone receptor HR96 0.0023 0.0518 0.0718
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.3298 0.3298
Brugia malayi Nuclear hormone receptor E75 0.0023 0.0518 0.1359
Entamoeba histolytica hypothetical protein 0.004 0.1488 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0049 0.1993 0.5232
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0023 0.0518 0.0518
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.3298 0.4576
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Schistosoma mansoni thyroid hormone receptor 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Entamoeba histolytica hypothetical protein 0.004 0.1488 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0049 0.1993 0.1993
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2579 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2579 0.2579
Echinococcus granulosus FTZ F1 alpha 0.0049 0.1993 0.2766
Loa Loa (eye worm) DR-78 0.0023 0.0518 0.1305
Brugia malayi hypothetical protein 0.004 0.1488 0.3905
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0081 0.3811 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0023 0.0518 0.0518
Echinococcus granulosus Nuclear hormone receptor HR96 0.0023 0.0518 0.0718
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0049 0.1993 0.1993
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1488 0.1488
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0081 0.3811 0.3811
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0518 0.0518
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0049 0.1993 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0023 0.0518 0.0518
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0518 0.0518
Brugia malayi Nuclear hormone receptor E75 0.0023 0.0518 0.1359
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0049 0.1993 0.5202
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0049 0.1993 0.5232
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.1993 0.5232
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0049 0.1993 0.2766
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0081 0.3811 1
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0081 0.3811 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0141 0.7206 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0676 0.1722
Echinococcus multilocularis FTZ F1 alpha 0.0049 0.1993 0.1993
Brugia malayi Steroid receptor seven-up type 2 0.0049 0.1993 0.5232
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0518 0.0718
Echinococcus granulosus nuclear receptor nhr 48 0.0023 0.0518 0.0718
Schistosoma mansoni thyroid hormone receptor 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.1993 0.5232
Brugia malayi hypothetical protein 0.0026 0.0676 0.1773
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0024 0.0024
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2579 0.6563
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0049 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0023 0.0518 0.0518
Brugia malayi photoreceptor-specific nuclear receptor 0.0049 0.1993 0.5232
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0049 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Echinococcus granulosus Ankyrin 0.0015 0.0024 0.0033
Brugia malayi nuclear receptor RXR 0.0023 0.0518 0.1359
Loa Loa (eye worm) hypothetical protein 0.0026 0.0676 0.1722
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.1993 0.2766
Brugia malayi hypothetical protein 0.0026 0.0676 0.1773
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0081 0.3811 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0049 0.1993 0.5232
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0049 0.1993 0.1993
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0026 0.0676 0.1722
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0023 0.0518 0.1305
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0141 0.7206 0.7206
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0081 0.3811 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0049 0.1993 0.5202
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0081 0.3811 0.3811
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Brugia malayi orphan nuclear receptor NR2E1 0.0023 0.0518 0.1359
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Brugia malayi ecdysteroid receptor 0.0049 0.1993 0.5232
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0049 0.1993 0.5202
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0026 0.0676 0.0676
Onchocerca volvulus Bile acid receptor homolog 0.0049 0.1993 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0676 0.1722
Brugia malayi nuclear receptor NHR-88 0.0049 0.1993 0.5232
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1488 0.2065
Schistosoma mansoni nuclear hormone receptor 0.0049 0.1993 0.1993
Brugia malayi ecdysone receptor 0.0023 0.0518 0.1359
Brugia malayi nuclear receptor NHR-67 0.0023 0.0518 0.1359
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0049 0.1993 0.5232
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0049 0.1993 0.5202
Brugia malayi nuclear hormone receptor 0.0023 0.0518 0.1359
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0081 0.3811 0.5
Echinococcus multilocularis Ankyrin 0.0015 0.0024 0.0024
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0049 0.1993 0.5202
Entamoeba histolytica hypothetical protein 0.004 0.1488 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2579 0.3579
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.1993 0.1993
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0023 0.0518 0.0718
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0081 0.3811 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.1993 0.5232
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0049 0.1993 0.2766
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0049 0.1993 0.5202
Brugia malayi hypothetical protein 0.0023 0.0518 0.1359
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0026 0.0676 0.0938
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2579 0.6563
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2579 0.2579
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Schistosoma mansoni retinoic acid receptor RXR 0.0049 0.1993 0.1993
Schistosoma mansoni nuclear receptor 0.0023 0.0518 0.0518
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0081 0.3811 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0676 0.1722
Brugia malayi tailless protein 0.0023 0.0518 0.1359
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0049 0.1993 0.1993
Brugia malayi nuclear hormone receptor 0.0049 0.1993 0.5232
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0049 0.1993 0.5232
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Schistosoma mansoni nuclear receptor nhr-48 0.0023 0.0518 0.0518
Schistosoma mansoni hypothetical protein 0.004 0.1488 0.1488
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0081 0.3811 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.1993 0.1993
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0049 0.1993 0.2766
Loa Loa (eye worm) hypothetical protein 0.0026 0.0676 0.1722
Brugia malayi conserved hypotetical protein 0.0023 0.0518 0.1359
Echinococcus granulosus ecdysone induced protein 78C 0.0049 0.1993 0.2766
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1488 0.1488
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0023 0.0518 0.0518
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0676 0.1773
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0049 0.1993 0.2766
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.1993 0.5232
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0023 0.0518 0.0518
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0049 0.1993 0.5232
Brugia malayi nuclear hormone receptor family member nhr-6 0.0023 0.0518 0.1359
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0518 0.0518
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0081 0.3811 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0081 0.3811 1
Schistosoma mansoni zinc finger protein 0.0023 0.0518 0.0518
Brugia malayi nuclear hormone receptor family member odr-7 0.0023 0.0518 0.1359
Brugia malayi nuclear receptor RXR 0.0026 0.0676 0.1773
Echinococcus multilocularis ecdysone induced protein 78C 0.0049 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0049 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Schistosoma mansoni RAR-like nuclear receptor 0.0049 0.1993 0.1993
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2579 0.2579
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0044 0.1671 0.7817
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2579 0.6563
Entamoeba histolytica hypothetical protein 0.004 0.1488 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.0676 0.0676
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0049 0.1993 0.5232
Loa Loa (eye worm) nuclear hormone receptor 0.0023 0.0518 0.1305
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0049 0.1993 0.5232
Echinococcus granulosus thyroid hormone receptor alpha 0.0023 0.0518 0.0718
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0049 0.1993 0.5232
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0049 0.1993 0.2766
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0026 0.0676 0.0676
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0049 0.1993 0.2766
Loa Loa (eye worm) nuclear receptor NHR-67 0.0023 0.0518 0.1305
Loa Loa (eye worm) steroid hormone receptor 0.0049 0.1993 0.5202
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0049 0.1993 0.1993
Onchocerca volvulus 0.0049 0.1993 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1993 0.5202
Schistosoma mansoni nuclear receptor 0.0023 0.0518 0.0518
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0049 0.1993 0.1993
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0081 0.3811 0.5
Brugia malayi nuclear receptor NHR-88 0.0023 0.0518 0.1359
Echinococcus multilocularis nuclear receptor nhr 48 0.0023 0.0518 0.0518
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0049 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2579 0.6563
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0676 0.1773
Onchocerca volvulus Protein ultraspiracle homolog 0.0049 0.1993 1
Schistosoma mansoni hypothetical protein 0.0058 0.2489 0.2489
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0049 0.1993 0.5202
Schistosoma mansoni coup transcription factor 0.0049 0.1993 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Loa Loa (eye worm) hypothetical protein 0.0023 0.0518 0.1305
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0081 0.3811 0.5288
Brugia malayi steroid hormone receptor 0.0049 0.1993 0.5232
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0049 0.1993 0.1993
Brugia malayi hypothetical protein 0.0023 0.0518 0.1359
Schistosoma mansoni hypothetical protein 0.0141 0.7206 0.7206

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) = 0.35 uM In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat DRG neurons ChEMBL. 15026052
IC50 (functional) = 0.35 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.

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