TDR Targets

Basic information

Technical information

TDR Targets ID: 176079
Name: [2-[[(4-acetamidophenyl)methylcarbamothioylam ino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2 -dimethylpropanoate
MW: 483.666 | Formula: C27H37N3O3S
H donors: 2 H acceptors: 2 LogP: 5.31 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1ccc(cc1)C/N=C(/NCC(Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C)\S
InChi: 1S/C27H37N3O3S/c1-18-7-8-22(13-19(18)2)14-23(17-33-25(32)27(4,5)6)16-29-26(34)28-15-21-9-11-24(12-10-21)30-20(3)31/h7-13,23H,14-17H2,1-6H3,(H,30,31)(H2,28,29,34)
InChiKey: XSCMWJRPAXZEEQ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2,2-dimethylpropanoic acid [2-[[[[(4-acetamidophenyl)methylamino]-thioxomethyl]amino]methyl]-3-(3,4-dimethylphenyl)propyl] ester
2,2-dimethylpropionic acid [2-[[(4-acetamidobenzyl)thiocarbamoylamino]methyl]-3-(3,4-dimethylphenyl)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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Schistosoma mansoni	cathepsin F (C01 family)	0.2148	0.4289	0.4289
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Loa Loa (eye worm)	cysteine protease	0.2148	0.4289	0.4289
Echinococcus multilocularis	cysteine protease	0.2148	0.4289	0.4289
Trypanosoma cruzi	cysteine peptidase, putative	0.2148	0.4289	0.4289
Onchocerca volvulus		0.2148	0.4289	1
Entamoeba histolytica	cysteine proteinase, putative	0.1477	0.255	0.5946
Entamoeba histolytica	cysteine proteinase, putative	0.1164	0.1739	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Brugia malayi	Cathepsin L-like precursor	0.1477	0.255	0.255
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2148	0.4289	0.4289
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1687	0.3093	0.531
Brugia malayi	Cathepsin L-like precursor	0.2148	0.4289	0.4289
Brugia malayi	Cathepsin L-like precursor	0.2148	0.4289	0.4289
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1477	0.255	0.255
Loa Loa (eye worm)	ctsf protein	0.2148	0.4289	0.4289
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Plasmodium vivax	vivapain-1	0.1164	0.1739	0.4054
Onchocerca volvulus	Cathepsin F homolog	0.2148	0.4289	1
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Entamoeba histolytica	cysteine protease, putative	0.2148	0.4289	1
Plasmodium vivax	unspecified product	0.0671	0.0459	0.107
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Brugia malayi	cathepsin L-like precursor	0.1477	0.255	0.255
Echinococcus granulosus	cathepsin b	0.4351	1	1
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Trypanosoma cruzi	cysteine proteinase, putative	0.1164	0.1739	0.1739
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4351	1	1
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Entamoeba histolytica	cysteine proteinase 2	0.1164	0.1739	0.4054
Onchocerca volvulus	Cathepsin L homolog	0.2148	0.4289	1
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1164	0.1739	0.4054
Onchocerca volvulus		0.2148	0.4289	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.1164	0.1739	0.4054
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Onchocerca volvulus		0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1477	0.255	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1164	0.1739	0.1739
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2148	0.4289	0.4289
Loa Loa (eye worm)	hypothetical protein	0.0671	0.0459	0.0459
Plasmodium falciparum	cysteine proteinase falcipain 1	0.1164	0.1739	0.4054
Onchocerca volvulus		0.2148	0.4289	1
Loa Loa (eye worm)	hypothetical protein	0.0671	0.0459	0.0459
Brugia malayi	Cathepsin L-like precursor	0.2148	0.4289	0.4289
Echinococcus granulosus	cathepsin l1	0.2148	0.4289	0.4289
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2148	0.4289	0.4289
Giardia lamblia	Cathepsin B precursor	0.1687	0.3093	1
Entamoeba histolytica	cysteine proteinase, putative	0.2148	0.4289	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1477	0.255	0.255
Leishmania major	cysteine peptidase A (CPA)	0.2148	0.4289	1
Brugia malayi	Cathepsin L-like precursor	0.0671	0.0459	0.0459
Onchocerca volvulus		0.2148	0.4289	1
Loa Loa (eye worm)	hypothetical protein	0.2148	0.4289	0.4289
Brugia malayi	Papain family cysteine protease containing protein	0.1164	0.1739	0.1739
Echinococcus multilocularis	cysteine protease	0.2148	0.4289	0.4289
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4351	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.1164	0.1739	0.1739
Brugia malayi	Cathepsin L-like precursor	0.2148	0.4289	0.4289
Loa Loa (eye worm)	hypothetical protein	0.4351	1	1
Plasmodium vivax	unspecified product	0.1164	0.1739	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.1477	0.255	0.255
Loa Loa (eye worm)	hypothetical protein	0.0671	0.0459	0.0459
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2148	0.4289	0.4289
Onchocerca volvulus		0.2148	0.4289	1
Plasmodium vivax	vivapain-2	0.2148	0.4289	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2148	0.4289	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1164	0.1739	0.1739
Toxoplasma gondii	cathepsin B	0.1687	0.3093	0.7211
Echinococcus multilocularis	cathepsin L cysteine protease	0.2148	0.4289	0.4289
Entamoeba histolytica	cysteine proteinase, putative	0.1164	0.1739	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1687	0.3093	0.7211
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2148	0.4289	0.4289
Onchocerca volvulus		0.2148	0.4289	1
Echinococcus granulosus	cathepsin l1	0.1477	0.255	0.255
Loa Loa (eye worm)	hypothetical protein	0.1477	0.255	0.255
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4351	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0671	0.0459	0.0459
Loa Loa (eye worm)	hypothetical protein	0.1477	0.255	0.255
Brugia malayi	cathepsin F-like cysteine proteinase	0.0671	0.0459	0.0459
Loa Loa (eye worm)	fibroinase	0.2148	0.4289	0.4289
Toxoplasma gondii	cathepsin CPL	0.2148	0.4289	1
Brugia malayi	Papain family cysteine protease containing protein	0.1164	0.1739	0.1739
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1164	0.1739	0.1739
Schistosoma mansoni	cathepsin s	0.0671	0.0459	0.0459
Trypanosoma cruzi	cysteine peptidase, putative	0.2148	0.4289	0.4289
Brugia malayi	Cathepsin L-like precursor	0.2148	0.4289	0.4289
Giardia lamblia	Cathepsin B precursor	0.1687	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.1477	0.255	0.255
Trypanosoma cruzi	cysteine peptidase, putative	0.2148	0.4289	0.4289
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Brugia malayi	Cathepsin L-like precursor	0.2148	0.4289	0.4289
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1164	0.1739	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cysteine protease, putative	0.1164	0.1739	0.1739
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4351	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Entamoeba histolytica	cysteine proteinase, putative	0.2148	0.4289	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2148	0.4289	1
Loa Loa (eye worm)	cathepsin B	0.1687	0.3093	0.3093
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Onchocerca volvulus	Cathepsin L homolog	0.2148	0.4289	1
Brugia malayi	Cathepsin L-like precursor	0.1477	0.255	0.255
Trypanosoma cruzi	cysteine proteinase, putative	0.1164	0.1739	0.1739
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1687	0.3093	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.1164	0.1739	0.1739
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2148	0.4289	0.4289
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2148	0.4289	0.4289
Schistosoma mansoni	cathepsin F (C01 family)	0.2148	0.4289	0.4289
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0671	0.0459	0.0459
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Echinococcus granulosus	cysteine protease	0.1164	0.1739	0.1739
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Echinococcus multilocularis	cathepsin L	0.1164	0.1739	0.1739
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Entamoeba histolytica	cysteine proteinase, putative	0.1164	0.1739	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Echinococcus multilocularis	cathepsin b	0.4351	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1687	0.3093	0.3093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0671	0.0459	0.0459
Entamoeba histolytica	cysteine proteinase, putative	0.1164	0.1739	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.2148	0.4289	0.4289
Plasmodium vivax	vivapain-3	0.1164	0.1739	0.4054
Echinococcus granulosus	cathepsin L cysteine protease	0.1164	0.1739	0.1739
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2148	0.4289	1
Echinococcus granulosus	cathepsin b	0.4351	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1477	0.255	0.5946
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2148	0.4289	1
Onchocerca volvulus		0.1477	0.255	0.5946
Plasmodium vivax	vivapain-2	0.2148	0.4289	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0671	0.0459	0.0459
Echinococcus multilocularis	cathepsin b	0.4351	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Echinococcus granulosus	cathepsin L	0.1164	0.1739	0.1739
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Giardia lamblia	Cathepsin B precursor	0.1687	0.3093	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4351	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2148	0.4289	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2148	0.4289	0.4289
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2148	0.4289	1
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2148	0.4289	0.4289
Leishmania major	cathepsin L-like protease	0.2148	0.4289	1
Entamoeba histolytica	cysteine protease, putative	0.1164	0.1739	0.4054

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 450 nM	In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells	ChEMBL.	12825950
EC50 (functional)	= 450 nM	In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells	ChEMBL.	12825950
Ki (binding)	= nM	Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells (ineffective)	ChEMBL.	12825950
Ki (binding)	= 0 nM	Inhibition of capsaicin-induced [Ca2+] uptake by Rat Vanilloid receptor 1 (VR1) expressing CHO cells (ineffective)	ChEMBL.	12825950
Ki (binding)	= 1700 nM	In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]-RTX displacement.	ChEMBL.	12825950
Ki (binding)	= 1700 nM	In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]-RTX displacement.	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

ChEMBL: CHEMBL107204
PubChem: 10939818

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.

Detailed information for compound 176079