Detailed information for compound 67159

Basic information

Technical information
  • TDR Targets ID: 67159
  • Name: 1-[(4-tert-butyl-2-methoxyphenyl)methyl]-3-[[ 4-(methanesulfonamido)phenyl]methyl]thiourea
  • MW: 435.603 | Formula: C21H29N3O3S2
  • H donors: 2 H acceptors: 2 LogP: 4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1C/N=C(/NCc1ccc(cc1)NS(=O)(=O)C)\S)C(C)(C)C
  • InChi: 1S/C21H29N3O3S2/c1-21(2,3)17-9-8-16(19(12-17)27-4)14-23-20(28)22-13-15-6-10-18(11-7-15)24-29(5,25)26/h6-12,24H,13-14H2,1-5H3,(H2,22,23,28)
  • InChiKey: FMWGXMMOGHTOKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-tert-butyl-2-methoxy-phenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
  • 1-[(4-tert-butyl-2-methoxy-phenyl)methyl]-3-[[4-(methylsulfonylamino)phenyl]methyl]thiourea
  • 1-(4-tert-butyl-2-methoxy-benzyl)-3-[4-(methanesulfonamido)benzyl]thiourea
  • 1-[(4-tert-butyl-2-methoxyphenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
  • 1-[(4-tert-butyl-2-methoxy-phenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
  • 1-(4-tert-butyl-2-methoxy-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
Loa Loa (eye worm) hypothetical protein 0.0369 0.2918 0.2597
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0426 0.3444 0.3147
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0118 0.0629 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0216 0.1518 0.5054
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0329 0.2556 0.8542
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0375 0.2973 0.2655
Brugia malayi Matrixin family protein 0.0308 0.2362 0.7763
Brugia malayi Matrixin family protein 0.0097 0.0436 0.0008
Loa Loa (eye worm) hypothetical protein 0.0118 0.0629 0.0205
Loa Loa (eye worm) bone morphogenetic protein 1b 0.1143 1 1
Loa Loa (eye worm) DPY-31 protein 0.0143 0.0859 0.0444
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0329 0.2556 0.2219
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0332 0.2579 0.2242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0375 0.2973 0.2655
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0097 0.0434 0.0123
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0375 0.2973 0.2655
Toxoplasma gondii calcium binding egf domain-containing protein 0.0369 0.2918 0.97
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0379 0.3009 1
Brugia malayi Matrixin family protein 0.0097 0.0436 0.0008
Brugia malayi Hemopexin family protein 0.0138 0.0807 0.1503
Echinococcus multilocularis Tolloid protein 1 0.1143 1 1
Loa Loa (eye worm) matrixin family protein 0.0216 0.1518 0.1133
Brugia malayi Nematode astacin protease protein 30 0.0143 0.0859 0.1711
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0097 0.0434 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.0434 0.5
Schistosoma mansoni hypothetical protein 0.0097 0.0434 0.0123
Loa Loa (eye worm) hypothetical protein 0.0097 0.0436 0.0002
Mycobacterium ulcerans hydrolase 0.0118 0.0629 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0332 0.2579 0.8633
Brugia malayi Fibulin-1 precursor 0.0369 0.2918 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0369 0.2918 0.2597
Echinococcus multilocularis fibrillin 1 0.0369 0.2918 0.2597
Brugia malayi astacin protease protein 30 0.0143 0.0859 0.1711
Schistosoma mansoni egf-like domain protein 0.0332 0.2579 0.2338
Onchocerca volvulus 0.0097 0.0436 0.001
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0118 0.0629 0.0788
Schistosoma mansoni hypothetical protein 0.0097 0.0434 0.0123
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0375 0.2973 0.2655
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0143 0.0859 0.1711
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.017 0.1103 0.0814
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.1143 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0773 0.0355
Brugia malayi Calcium binding EGF domain containing protein 0.0369 0.2918 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0329 0.2556 0.2219
Schistosoma mansoni hypothetical protein 0.0138 0.0807 0.0508
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0426 0.3444 0.3147
Loa Loa (eye worm) hypothetical protein 0.0097 0.0436 0.0002
Loa Loa (eye worm) hypothetical protein 0.0466 0.3805 0.3524
Onchocerca volvulus Matrilysin homolog 0.0097 0.0436 0.001
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0143 0.0859 0.1711
Loa Loa (eye worm) hypothetical protein 0.0332 0.2579 0.2242
Loa Loa (eye worm) hypothetical protein 0.1097 0.9575 0.9556
Loa Loa (eye worm) hypothetical protein 0.0143 0.0859 0.0444
Brugia malayi Matrixin family protein 0.0097 0.0436 0.0008
Toxoplasma gondii calcium binding egf domain-containing protein 0.0369 0.2918 0.97
Onchocerca volvulus Matrilysin homolog 0.0289 0.2185 0.8164
Onchocerca volvulus Putative cubilin 0.0134 0.0773 0.1584
Onchocerca volvulus 0.0143 0.0859 0.1982
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0375 0.2973 0.2745
Echinococcus granulosus laminin 0.0369 0.2918 0.2597
Brugia malayi Matrixin family protein 0.0097 0.0436 0.0008
Loa Loa (eye worm) matrix metalloproteinase 0.0097 0.0436 0.0002
Schistosoma mansoni hypothetical protein 0.0097 0.0434 0.0123
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0143 0.0859 0.0444
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0097 0.0434 0.5
Loa Loa (eye worm) hypothetical protein 0.0375 0.2973 0.2655
Loa Loa (eye worm) AStacin protease 0.0715 0.6082 0.5905
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0097 0.0434 0.5
Loa Loa (eye worm) hypothetical protein 0.017 0.1103 0.07
Loa Loa (eye worm) hypothetical protein 0.0332 0.2579 0.2242
Echinococcus multilocularis laminin 0.0369 0.2918 0.2597
Onchocerca volvulus 0.0138 0.0807 0.1741
Mycobacterium leprae PROBABLE HYDROLASE 0.0118 0.0629 0.5
Schistosoma mansoni neuropilin (nrp) and tolloid (tll)-like 0.0097 0.0434 0.0123
Schistosoma mansoni hypothetical protein 0.0097 0.0434 0.0123
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0375 0.2973 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0097 0.0434 0.0123
Brugia malayi Calcium binding EGF domain containing protein 0.0134 0.0773 0.1367
Brugia malayi Nematode astacin protease protein 30 0.0143 0.0859 0.1711
Onchocerca volvulus Arrow homolog 0.0332 0.2579 1
Schistosoma mansoni hypothetical protein 0.0097 0.0434 0.0123
Schistosoma mansoni neuropilin (nrp) and tolloid (tll)-like 0.0097 0.0434 0.0123
Loa Loa (eye worm) matrixin family protein 0.0308 0.2362 0.2016
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0329 0.2556 0.2219

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) = 2.4 uM In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat DRG neurons ChEMBL. 15026052
IC50 (functional) = 2.4 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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