TDR Targets

Basic information

Technical information

TDR Targets ID: 1406159
Name: N-(2-methoxy-5-methylphenyl)-2-[(4-methylphen yl)-methylsulfonylamino]propanamide
MW: 376.47 | Formula: C19H24N2O4S
H donors: 1 H acceptors: 3 LogP: 3.08 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1NC(=O)C(N(S(=O)(=O)C)c1ccc(cc1)C)C)C
InChi: 1S/C19H24N2O4S/c1-13-6-9-16(10-7-13)21(26(5,23)24)15(3)19(22)20-17-12-14(2)8-11-18(17)25-4/h6-12,15H,1-5H3,(H,20,22)
InChiKey: LSHYIYYTCSVGCC-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

N-(2-methoxy-5-methyl-phenyl)-2-[(4-methylphenyl)-methylsulfonyl-amino]propanamide
2-[mesyl-(4-methylphenyl)amino]-N-(2-methoxy-5-methyl-phenyl)propionamide
MLS000531874
N~1~-(2-methoxy-5-methylphenyl)-N~2~-(4-methylphenyl)-N~2~-(methylsulfonyl)alaninamide
SMR000136853

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0506	0.0506
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0506	0.0506
Onchocerca volvulus	Cathepsin L homolog	0.0049	0.0506	1
Echinococcus multilocularis	cysteine protease	0.0049	0.0506	0.1828
Echinococcus granulosus	cathepsin l1	0.0034	0.0161	0.0582
Echinococcus multilocularis	cysteine protease	0.0049	0.0506	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0161	0.2606
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0053	0.0618	0.2232
Schistosoma mansoni	cathepsin F (C01 family)	0.0049	0.0506	0.1828
Echinococcus multilocularis	cathepsin b	0.0145	0.2768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0664	0.24
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0664	0.0664
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Giardia lamblia	Cathepsin B precursor	0.0053	0.0618	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0053	0.0618	1
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0506	0.0506
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0049	0.0506	0.1828
Onchocerca volvulus	Cathepsin F homolog	0.0049	0.0506	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0049	0.0506	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0049	0.0506	0.1828
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0145	0.2768	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0145	0.2768	1
Loa Loa (eye worm)	ctsf protein	0.0049	0.0506	0.0351
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Giardia lamblia	Cathepsin B precursor	0.0053	0.0618	0.5
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0506	0.0506
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.0161	0.0582
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0664	0.0511
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0664	0.24
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0664	0.24
Echinococcus granulosus	cathepsin b	0.0145	0.2768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Onchocerca volvulus		0.0049	0.0506	1
Onchocerca volvulus	Cathepsin L homolog	0.0049	0.0506	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0049	0.0506	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0145	0.2768	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0049	0.0506	1
Onchocerca volvulus		0.0049	0.0506	1
Onchocerca volvulus		0.0049	0.0506	1
Toxoplasma gondii	cathepsin B	0.0053	0.0618	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0053	0.0618	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0053	0.0618	0.2232
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0145	0.2768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Loa Loa (eye worm)	cathepsin B	0.0053	0.0618	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0145	0.2768	0.265
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.0506	0.1828
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0664	0.24
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.0506	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0049	0.0506	0.1828
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0049	0.0506	0.0351
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0049	0.0506	0.1828
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0664	0.24
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0049	0.0506	0.1828
Plasmodium vivax	vivapain-2	0.0049	0.0506	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0049	0.0506	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0161	0.0161
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0034	0.0161	0.0582
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0506	0.0506
Trypanosoma cruzi	cruzipain precursor, putative	0.0049	0.0506	0.1828
Entamoeba histolytica	cysteine protease, putative	0.0049	0.0506	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0664	0.24
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0034	0.0161	0.0161
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0161	0.2606
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0145	0.2768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Onchocerca volvulus		0.0049	0.0506	1
Onchocerca volvulus		0.0049	0.0506	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0664	0.24
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0161	0.0161
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.0506	0.1828
Echinococcus multilocularis	cathepsin L cysteine protease	0.0049	0.0506	0.1828
Echinococcus granulosus	cathepsin l1	0.0049	0.0506	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Plasmodium vivax	vivapain-2	0.0049	0.0506	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0161	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Echinococcus multilocularis	cathepsin b	0.0145	0.2768	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0506	0.0351
Echinococcus granulosus	cathepsin b	0.0145	0.2768	1
Loa Loa (eye worm)	fibroinase	0.0049	0.0506	0.0351
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Onchocerca volvulus		0.0049	0.0506	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0049	0.0506	0.1828
Trypanosoma cruzi	cysteine peptidase, putative	0.0049	0.0506	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0053	0.0618	1
Loa Loa (eye worm)	cysteine protease	0.0049	0.0506	0.0351
Entamoeba histolytica	cysteine proteinase, putative	0.0049	0.0506	1
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0506	0.0506
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0506	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0049	0.0506	0.8189
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0049	0.0506	0.0351
Giardia lamblia	Cathepsin B precursor	0.0053	0.0618	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0049	0.0506	0.8189
Brugia malayi	cathepsin B-like cysteine proteinase	0.0145	0.2768	0.2768
Brugia malayi	Papain family cysteine protease containing protein	0.0049	0.0506	0.0506
Brugia malayi	cathepsin L-like precursor	0.0034	0.0161	0.0161
Onchocerca volvulus		0.0049	0.0506	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1542631

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1406159