TDR Targets

Basic information

Technical information

TDR Targets ID: 1665243
Name: methyl 5-[1-[(4-tert-butylphenyl)methylamino] -1-oxopropan-2-yl]-2-methanesulfonamidobenzoa te
MW: 446.56 | Formula: C23H30N2O5S
H donors: 2 H acceptors: 4 LogP: 4.24 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cc(ccc1NS(=O)(=O)C)C(C(=O)NCc1ccc(cc1)C(C)(C)C)C
InChi: 1S/C23H30N2O5S/c1-15(21(26)24-14-16-7-10-18(11-8-16)23(2,3)4)17-9-12-20(25-31(6,28)29)19(13-17)22(27)30-5/h7-13,15,25H,14H2,1-6H3,(H,24,26)
InChiKey: ZIRSBBTWQFRBPX-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

methyl 5-[2-[(4-tert-butylphenyl)methylamino]-1-methyl-2-oxo-ethyl]-2-methanesulfonamido-benzoate
5-[2-[(4-tert-butylphenyl)methylamino]-1-methyl-2-oxoethyl]-2-methanesulfonamidobenzoic acid methyl ester
5-[2-[(4-tert-butylbenzyl)amino]-2-keto-1-methyl-ethyl]-2-methanesulfonamido-benzoic acid methyl ester
methyl 5-[1-[(4-tert-butylphenyl)methylamino]-1-oxo-propan-2-yl]-2-(methylsulfonylamino)benzoate

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
Schistosoma mansoni	CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase	0.0326	0.1435	0.1435
Brugia malayi	Phospholipase D. Active site motif family protein	0.0384	0.1726	0.1726
Brugia malayi	TRAF4-associated factor 2	0.0088	0.0245	0.0245
Chlamydia trachomatis	phospholipase D endonuclease family protein	0.0326	0.1435	0.5
Schistosoma mansoni	sorting nexin	0.0088	0.0245	0.0245
Wolbachia endosymbiont of Brugia malayi	cardiolipin synthase	0.0326	0.1435	0.5
Brugia malayi	PX domain containing protein	0.0088	0.0245	0.0245
Brugia malayi	PXA domain containing protein	0.0088	0.0245	0.0245
Schistosoma mansoni	sorting nexin	0.0088	0.0245	0.0245
Brugia malayi	hypothetical protein	0.0326	0.1435	0.1435
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Loa Loa (eye worm)	hypothetical protein	0.1327	0.6444	0.7701
Loa Loa (eye worm)	TRAF4-associated factor 2	0.0088	0.0245	0.0293
Loa Loa (eye worm)	PX domain-containing protein	0.0088	0.0245	0.0293
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0091	0.0109
Loa Loa (eye worm)	phosphatidylinositol 3-kinase catalytic subunit gamma	0.0088	0.0245	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0091	0.0109
Trypanosoma brucei	cardiolipin synthetase	0.0711	0.3359	1
Loa Loa (eye worm)	hypothetical protein	0.1711	0.8367	1
Giardia lamblia	Hypothetical protein	0.0088	0.0245	0.5
Loa Loa (eye worm)	PXA domain-containing protein	0.0088	0.0245	0.0293
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Plasmodium falciparum	phosphatidylglycerophosphate synthase	0.0326	0.1435	1
Leishmania major	phosphatidylglycerophosphate synthase, putative	0.0384	0.1726	1
Brugia malayi	Variant SH3 domain containing protein	0.0088	0.0245	0.0245
Leishmania major	cardiolipin synthetase, putative	0.0326	0.1435	0.8035
Schistosoma mansoni	phospholipase D	0.2038	1	1
Schistosoma mansoni	sortingnexin-related	0.0088	0.0245	0.0245
Brugia malayi	PX domain containing protein	0.0088	0.0245	0.0245
Toxoplasma gondii	phospholipase D active site domain-containing protein	0.0711	0.3359	1
Chlamydia trachomatis	phospholipase D endonuclease family protein	0.0326	0.1435	0.5
Loa Loa (eye worm)	sorting nexin 12	0.0088	0.0245	0.0293
Brugia malayi	PXA domain containing protein	0.0088	0.0245	0.0245
Chlamydia trachomatis	phospholipase D endonuclease family protein	0.0326	0.1435	0.5
Brugia malayi	PX domain containing protein	0.0088	0.0245	0.0245
Chlamydia trachomatis	phospholipase D superfamily protein	0.0326	0.1435	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0088	0.0245	0.0245
Trypanosoma brucei	phosphatidylglycerolphosphate synthase, mitochondrial	0.0326	0.1435	0.3822
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Trypanosoma cruzi	cardiolipin synthetase, putative	0.0711	0.3359	1
Echinococcus granulosus	phospholipase D1	0.2038	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0091	0.0091
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Plasmodium vivax	phosphatidylglycerophosphate synthase, putative	0.0326	0.1435	1
Giardia lamblia	Hypothetical protein	0.0088	0.0245	0.5
Schistosoma mansoni	sorting nexin	0.0088	0.0245	0.0245
Plasmodium falciparum	mitochondrial cardiolipin synthase, putative	0.0326	0.1435	1
Plasmodium vivax	cardiolipin synthetase, putative	0.0326	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.1711	0.8367	1
Loa Loa (eye worm)	hypothetical protein	0.0326	0.1435	0.1715
Giardia lamblia	Hypothetical protein	0.0088	0.0245	0.5
Trypanosoma cruzi	cardiolipin synthetase, putative	0.0711	0.3359	1
Echinococcus granulosus	phospholipase d3	0.0384	0.1726	0.1518
Brugia malayi	Sorting nexin 12	0.0088	0.0245	0.0245
Loa Loa (eye worm)	phospholipase D	0.0384	0.1726	0.2063
Loa Loa (eye worm)	PX domain-containing protein	0.0088	0.0245	0.0293
Onchocerca volvulus	Putative phospholipase D	0.0384	0.1726	1
Brugia malayi	Phospholipase D. Active site motif family protein	0.0711	0.3359	0.3359
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0245	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0245	0.0293
Giardia lamblia	hypothetical protein	0.0088	0.0245	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Trypanosoma brucei	cardiolipin synthetase, putative	0.0711	0.3359	1
Echinococcus granulosus	phospholipase D	0.18	0.881	0.878
Giardia lamblia	Hypothetical protein	0.0088	0.0245	0.5
Entamoeba histolytica	hypothetical protein	0.0123	0.0418	0.0178
Brugia malayi	PX domain containing protein	0.0088	0.0245	0.0245
Echinococcus multilocularis	phospholipase d3	0.0384	0.1726	0.1518
Brugia malayi	Protein K4	0.0326	0.1435	0.1435
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0091	0.0091
Entamoeba histolytica	phospholipase D, putative	0.2038	1	1
Chlamydia trachomatis	phospholipase D superfamily protein	0.0326	0.1435	0.5
Brugia malayi	PX domain containing protein	0.0088	0.0245	0.0245
Schistosoma mansoni	sorting nexin	0.0088	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0245	0.0293
Loa Loa (eye worm)	PX domain-containing protein	0.0088	0.0245	0.0293
Entamoeba histolytica	phospholipase D, putative	0.2038	1	1
Giardia lamblia	Liver stage antigen-like protein	0.0088	0.0245	0.5
Echinococcus multilocularis	phospholipase D	0.18	0.881	0.878
Loa Loa (eye worm)	hypothetical protein	0.0384	0.1726	0.2063
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Loa Loa (eye worm)	hypothetical protein	0.1327	0.6444	0.7701
Entamoeba histolytica	phospholipase D active site domain-containing protein	0.1711	0.8367	0.8326
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0088	0.0245	0.0293
Chlamydia trachomatis	phospholipase D endonuclease family protein	0.0326	0.1435	0.5
Brugia malayi	PX domain containing protein	0.0088	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0245	0.0293
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.0245	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0088	0.0245	0.0245
Echinococcus multilocularis	phospholipase D1	0.2038	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)		Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as increase in intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis	ChEMBL.	22169633
Ki (functional)	= 952 nM	Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by fluorometric analysis	ChEMBL.	22169633
Ki (binding)	= 1606 nM	Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting	ChEMBL.	22169633

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: CHEMBL2042390

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1665243