TDR Targets

Basic information

Technical information

TDR Targets ID: 63605
Name: 1-[(2-butoxy-4-tert-butylphenyl)methyl]-3-[[4 -(methanesulfonamido)phenyl]methyl]thiourea
MW: 477.683 | Formula: C24H35N3O3S2
H donors: 2 H acceptors: 2 LogP: 5.25 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOc1cc(ccc1C/N=C(/NCc1ccc(cc1)NS(=O)(=O)C)\S)C(C)(C)C
InChi: 1S/C24H35N3O3S2/c1-6-7-14-30-22-15-20(24(2,3)4)11-10-19(22)17-26-23(31)25-16-18-8-12-21(13-9-18)27-32(5,28)29/h8-13,15,27H,6-7,14,16-17H2,1-5H3,(H2,25,26,31)
InChiKey: VVXFXXVRFPTQDR-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

1-[(2-butoxy-4-tert-butyl-phenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
1-[(2-butoxy-4-tert-butyl-phenyl)methyl]-3-[[4-(methylsulfonylamino)phenyl]methyl]thiourea
1-(2-butoxy-4-tert-butyl-benzyl)-3-[4-(methanesulfonamido)benzyl]thiourea
1-[(2-butoxy-4-tert-butylphenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
1-[(2-butoxy-4-tert-butyl-phenyl)methyl]-3-[(4-methanesulfonamidophenyl)methyl]thiourea
1-(2-butoxy-4-tert-butyl-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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hhat protein	0.0086	0.0056	0.077
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	0.2723	0.2285	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0056	0.077
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0056	0.003	0.0025
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0086	0.0056	0.0725
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0024	0.0003	0.0624
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0086	0.0056	0.0725
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0086	0.0056	0.0725
Entamoeba histolytica	hypothetical protein, conserved	0.0086	0.0056	0.5
Onchocerca volvulus		0.0024	0.0003	0.0624
Toxoplasma gondii	aspartyl protease ASP1	0.0049	0.0025	0.0062
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0086	0.0056	0.0725
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0086	0.0056	0.0138
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0086	0.0056	0.0725
Toxoplasma gondii	dihydropteroate synthase	0.2723	0.2285	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0086	0.0056	0.077
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.0105	0.1408
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Echinococcus granulosus	sterol O acyltransferase 1	0.0877	0.0725	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0049	0.0025	0.0293
Onchocerca volvulus		0.0034	0.0012	0.222
Onchocerca volvulus		0.0032	0.0011	0.1907
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0034	0.0012	0.222
Onchocerca volvulus		0.0024	0.0003	0.0624
Brugia malayi	hypothetical protein	0.0024	0.0003	0.0624
Chlamydia trachomatis	bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase	0.2723	0.2285	0.5
Onchocerca volvulus		0.0086	0.0056	1
Loa Loa (eye worm)	hypothetical protein	0.0877	0.0725	1
Mycobacterium tuberculosis	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) (	0.9126	0.7698	0.5
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0034	0.0012	0.222
Onchocerca volvulus		0.0024	0.0003	0.0624
Onchocerca volvulus		0.0032	0.0011	0.1907
Onchocerca volvulus		0.0056	0.003	0.5442
Schistosoma mansoni	zinc finger protein	0.0086	0.0056	0.0725
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0056	1
Loa Loa (eye worm)	trypsin family protein	0.0024	0.0003	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0086	0.0056	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0086	0.0056	0.0725
Echinococcus multilocularis	sterol O acyltransferase 1	0.0877	0.0725	1
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0086	0.0056	0.0725
Entamoeba histolytica	hypothetical protein	0.0086	0.0056	0.5
Onchocerca volvulus		0.0032	0.0011	0.1907
Onchocerca volvulus		0.0024	0.0003	0.0624
Loa Loa (eye worm)	TK/ROR protein kinase	0.0056	0.003	0.0419
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0086	0.0056	0.0725
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0086	0.0056	0.0725
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0086	0.0056	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0056	0.077
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0086	0.0056	0.0725
Trypanosoma cruzi	glycerol uptake protein, putative	0.0086	0.0056	1
Onchocerca volvulus		0.0024	0.0003	0.0624
Mycobacterium ulcerans	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase	1.1849	1	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0086	0.0056	1
Brugia malayi	Trypsin family protein	0.0024	0.0003	0.0624
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0086	0.0056	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0056	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0086	0.0056	0.0725
Entamoeba histolytica	vacuolar protein sorting 26	0.0086	0.0056	0.5
Leishmania major	glycerol uptake protein, putative	0.0086	0.0056	1
Brugia malayi	MBOAT family protein	0.0086	0.0056	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0086	0.0056	0.5
Brugia malayi	MBOAT family protein	0.0086	0.0056	1
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0086	0.0056	0.0725
Trypanosoma cruzi	glycerol uptake protein, putative	0.0086	0.0056	1
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147
Brugia malayi	Trypsin family protein	0.0024	0.0003	0.0624
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	0.2723	0.2285	1
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0056	0.077
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0049	0.0025	0.0293
Onchocerca volvulus		0.0032	0.0011	0.1907
Onchocerca volvulus		0.0032	0.0011	0.1907
Onchocerca volvulus		0.0024	0.0003	0.0624
Leishmania major	glycerol uptake protein, putative	0.0086	0.0056	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0086	0.0056	0.0725
Trypanosoma cruzi	GUP1, putative	0.0086	0.0056	1
Brugia malayi	Kringle domain containing protein	0.0056	0.003	0.5442
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0086	0.0056	0.077
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0086	0.0056	0.0138
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0086	0.0056	0.0725
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0034	0.0012	0.222
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0012	0.0171
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0086	0.0056	0.0725
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0049	0.0025	0.034
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Leishmania major	glycerol uptake protein, putative	0.0086	0.0056	1
Loa Loa (eye worm)	MBOAT family protein	0.0086	0.0056	0.077
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Toxoplasma gondii	kringle domain-containing protein	0.0056	0.003	0.0087
Brugia malayi	Trypsin family protein	0.0024	0.0003	0.0624
Schistosoma mansoni	hypothetical protein	0.0086	0.0056	0.0725
Onchocerca volvulus		0.0034	0.0012	0.222
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0086	0.0056	0.0725
Onchocerca volvulus		0.0034	0.0012	0.222
Onchocerca volvulus		0.0032	0.0011	0.1907
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.0105	0.1408
Leishmania major	hypothetical protein, conserved	0.0086	0.0056	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Loa Loa (eye worm)	PAN domain-containing protein	0.0032	0.0011	0.0147
Trypanosoma brucei	glycerol uptake protein, putative	0.0086	0.0056	0.5
Leishmania major	glycerol uptake protein, putative	0.0086	0.0056	1
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0056	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0086	0.0056	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0032	0.0011	0.0147
Onchocerca volvulus		0.0034	0.0012	0.222
Brugia malayi	diacylglycerol acyltransferase	0.0086	0.0056	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147
Brugia malayi	Hhat protein	0.0086	0.0056	1
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0086	0.0056	1
Onchocerca volvulus		0.0032	0.0011	0.1907
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0049	0.0025	0.0293
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.1659	0.1386	0.6045
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0086	0.0056	0.0725
Plasmodium falciparum	cysteine repeat modular protein 1	0.0056	0.003	0.0025
Schistosoma mansoni	hypothetical protein	0.0056	0.003	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Loa Loa (eye worm)	PAN domain-containing protein	0.0032	0.0011	0.0147
Brugia malayi	MBOAT family protein	0.0086	0.0056	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0049	0.0025	0.0062
Loa Loa (eye worm)	PAN domain-containing protein	0.0032	0.0011	0.0147
Loa Loa (eye worm)	hhat protein	0.0086	0.0056	0.077
Leishmania major	glycerol uptake protein, putative	0.0086	0.0056	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0003	0.0048
Onchocerca volvulus		0.0032	0.0011	0.1907
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0086	0.0056	0.0725
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0086	0.0056	0.0725
Toxoplasma gondii	hypothetical protein	0.0086	0.0056	0.0198
Trichomonas vaginalis	porcupine, putative	0.0086	0.0056	1
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147
Onchocerca volvulus		0.0034	0.0012	0.222
Loa Loa (eye worm)	MBOAT family protein	0.0086	0.0056	0.077
Loa Loa (eye worm)	PAN domain-containing protein	0.0032	0.0011	0.0147
Brugia malayi	Trypsin family protein	0.0024	0.0003	0.0624
Onchocerca volvulus		0.0032	0.0011	0.1907
Schistosoma mansoni	sterol O-acyltransferase 1	0.0877	0.0725	1
Onchocerca volvulus		0.0032	0.0011	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0025	0.034
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0034	0.0012	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0056	0.003	0.0419
Loa Loa (eye worm)	MBOAT family protein	0.0086	0.0056	0.077
Brugia malayi	Trypsin-like protease protein 5	0.0024	0.0003	0.0624
Toxoplasma gondii	PAN domain-containing protein	0.03	0.0237	0.0996
Onchocerca volvulus		0.0032	0.0011	0.1907
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0086	0.0056	0.0198
Onchocerca volvulus		0.0034	0.0012	0.222
Brugia malayi	MBOAT family protein	0.0086	0.0056	1
Brugia malayi	MBOAT family protein	0.0086	0.0056	1
Brugia malayi	Protein kinase domain containing protein	0.0056	0.003	0.5442
Loa Loa (eye worm)	hypothetical protein	0.0791	0.0652	0.9001
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0086	0.0056	0.0198
Echinococcus granulosus	tissue type plasminogen activator	0.0056	0.003	0.0373
Brugia malayi	PAN domain containing protein	0.0032	0.0011	0.1907
Toxoplasma gondii	PAN domain-containing protein	0.03	0.0237	0.0996
Echinococcus multilocularis	tissue type plasminogen activator	0.0056	0.003	0.0373
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0086	0.0056	0.0725
Treponema pallidum	alginate O-acetylation protein (algI)	0.0086	0.0056	0.5
Onchocerca volvulus		0.0034	0.0012	0.222
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0086	0.0056	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147
Trypanosoma cruzi	GUP1, putative	0.0086	0.0056	1
Onchocerca volvulus		0.0034	0.0012	0.222
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0011	0.0147

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)	= 0.06 uM	In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat DRG neurons	ChEMBL.	15026052
IC50 (functional)	= 0.06 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

PubChem: 10299329

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 63605