Detailed information for compound 173727

Basic information

Technical information
  • TDR Targets ID: 173727
  • Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[4-(ethyls ulfonylamino)phenyl]methylcarbamothioylamino] propyl] 2,2-dimethylpropanoate
  • MW: 533.746 | Formula: C27H39N3O4S2
  • H donors: 2 H acceptors: 3 LogP: 5.46 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCS(=O)(=O)Nc1ccc(cc1)C/N=C(/NCC(Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C)\S
  • InChi: 1S/C27H39N3O4S2/c1-7-36(32,33)30-24-12-10-21(11-13-24)16-28-26(35)29-17-23(18-34-25(31)27(4,5)6)15-22-9-8-19(2)20(3)14-22/h8-14,23,30H,7,15-18H2,1-6H3,(H2,28,29,35)
  • InChiKey: MPBWGJRKSGZDLO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethylpropanoic acid [2-[(3,4-dimethylphenyl)methyl]-3-[[[[4-(ethylsulfonylamino)phenyl]methylamino]-thioxomethyl]amino]propyl] ester
  • 2,2-dimethylpropionic acid [2-(3,4-dimethylbenzyl)-3-[[4-(esylamino)benzyl]thiocarbamoylamino]propyl] ester
  • 2,2-dimethylpropionic acid [2-(3,4-dimethylbenzyl)-3-[[4-(ethylsulfonylamino)benzyl]thiocarbamoylamino]propyl] ester

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
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0061 0.0017 0.5
Toxoplasma gondii MAPEG family protein 0.3791 0.3665 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.3791 0.3665 0.3654
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0044 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0017 1
Loa Loa (eye worm) hyaluronidase 1.0268 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0542 0.0487 0.0471
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0061 0.0017 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Schistosoma mansoni Hyaluronidase 1.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0481 0.0428 0.0412
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0061 0.0017 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0044 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0044 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Plasmodium vivax hypothetical protein, conserved 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0525 0.0471 0.0455
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0044 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Plasmodium falciparum GAF domain-related protein, putative 0.0044 0 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.3791 0.3665 0.3654
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0061 0.0017 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0061 0.0017 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0542 0.0487 0.0471
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0542 0.0487 0.0471
Echinococcus granulosus bifunctional protein NCOAT 1.0268 1 1
Mycobacterium ulcerans putative regulatory protein 0.0044 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Mycobacterium ulcerans putative regulatory protein 0.0044 0 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.3791 0.3665 0.3654
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Echinococcus multilocularis bifunctional protein NCOAT 1.0268 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Loa Loa (eye worm) hypothetical protein 0.4362 0.4223 0.4214
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0061 0.0017 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 1.0268 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0061 0.0017 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.3791 0.3665 0.3654
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0061 0.0017 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = nM In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells ChEMBL. 12825950
EC50 (functional) = 0 nM In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells ChEMBL. 12825950
Ki (binding) = 108 nM In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]-RTX displacement. ChEMBL. 12825950
Ki (binding) = 108 nM In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]-RTX displacement. ChEMBL. 12825950
Ki (binding) = 309 nM Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells ChEMBL. 12825950
Ki (binding) = 309 nM Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells ChEMBL. 12825950

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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