TDR Targets

Basic information

Technical information

TDR Targets ID: 1370835
Name: 3-[(2-methylphenyl)sulfanylmethyl]-5-(propan- 2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
MW: 334.39 | Formula: C16H18N2O4S
H donors: 2 H acceptors: 4 LogP: 2.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)c1onc(c1C(=O)O)CSc1ccccc1C)C
InChi: 1S/C16H18N2O4S/c1-9(2)17-15(19)14-13(16(20)21)11(18-22-14)8-23-12-7-5-4-6-10(12)3/h4-7,9H,8H2,1-3H3,(H,17,19)(H,20,21)
InChiKey: LVMRYRDNARTFTA-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

5-(isopropylcarbamoyl)-3-[(2-methylphenyl)sulfanylmethyl]isoxazole-4-carboxylic acid
5-[(isopropylamino)-oxomethyl]-3-[[(2-methylphenyl)thio]methyl]-4-isoxazolecarboxylic acid
5-(isopropylcarbamoyl)-3-[[(2-methylphenyl)thio]methyl]isoxazole-4-carboxylic acid
MLS000560786
SMR000155799

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	chromatin regulatory protein sir2	0.0121	0.5647	0.8655
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0031	0.0038
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Plasmodium vivax	vivapain-2	0.0026	0.0393	0.5
Loa Loa (eye worm)	hypothetical protein	0.0121	0.5647	0.6951
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2293	0.2822
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.6604	0.6604
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0393	0.0484
Toxoplasma gondii	cathepsin B	0.0048	0.1619	1
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0121	0.5647	0.6951
Loa Loa (eye worm)	ctsf protein	0.0026	0.0393	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0664	0.0817
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	0.6525	1
Echinococcus multilocularis	cysteine protease	0.0026	0.0393	0.0558
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0048	0.1619	0.1619
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Schistosoma mansoni	hypothetical protein	0.0022	0.0189	0.029
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0031	0.0047
Echinococcus multilocularis	plexin a4	0.0062	0.2398	0.3645
Echinococcus multilocularis	cathepsin b	0.0137	0.6525	1
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0393	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2293	0.2822
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0393	0.0484
Echinococcus granulosus	semaphorin 5B	0.0022	0.0189	0.029
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1869	0.2301
Echinococcus granulosus	cathepsin l1	0.0026	0.0393	0.0603
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0031	0.0038
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0062	0.238	0.5
Onchocerca volvulus		0.0026	0.0393	0.0484
Brugia malayi	ecdysteroid receptor	0.0166	0.8125	1
Echinococcus multilocularis	semaphorin 5B	0.0022	0.0189	0.0244
Onchocerca volvulus		0.0026	0.0393	0.0484
Echinococcus multilocularis	hypothetical protein	0.0022	0.0189	0.0244
Onchocerca volvulus		0.0022	0.0189	0.0233
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0048	0.1619	0.1276
Brugia malayi	Papain family cysteine protease containing protein	0.0026	0.0393	0.0484
Brugia malayi	hypothetical protein	0.0022	0.0189	0.0233
Brugia malayi	cathepsin B-like cysteine proteinase	0.0137	0.6525	0.803
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0393	0.0484
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.1743	0.1743
Plasmodium vivax	vivapain-2	0.0026	0.0393	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2293	0.2822
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0189	0.0233
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0393	0.0484
Schistosoma mansoni	plexin	0.0031	0.0664	0.1017
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0393	0.0558
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0393	0.0603
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0121	0.5647	1
Onchocerca volvulus		0.0026	0.0393	0.0484
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0121	0.5647	1
Echinococcus multilocularis	cysteine protease	0.0026	0.0393	0.0558
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1246	0.1534
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0393	0.0558
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0048	0.1619	0.2867
Echinococcus granulosus	cathepsin b	0.0137	0.6525	1
Loa Loa (eye worm)	sema domain-containing protein	0.0022	0.0189	0.0233
Loa Loa (eye worm)	plexin A	0.0062	0.2398	0.2951
Schistosoma mansoni	hypothetical protein	0.0019	0.0031	0.0047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0393	0.0558
Schistosoma mansoni	hypothetical protein	0.0031	0.0664	0.1017
Schistosoma mansoni	hypothetical protein	0.0041	0.1246	0.191
Schistosoma mansoni	semaphorin 5-related	0.0022	0.0189	0.029
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0048	0.1619	0.1276
Onchocerca volvulus		0.0052	0.1869	0.2301
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0031	0.0047
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0393	0.0393
Brugia malayi	Sema domain containing protein	0.0022	0.0189	0.0233
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.0393	0.0484
Loa Loa (eye worm)	cysteine protease	0.0026	0.0393	0.0484
Onchocerca volvulus	Bile acid receptor homolog	0.0166	0.8125	1
Loa Loa (eye worm)	sema domain-containing protein	0.0022	0.0189	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0189	0.0233
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.6604	0.6465
Trypanosoma cruzi	cruzipain precursor, putative	0.0026	0.0393	0.0393
Echinococcus granulosus	plexin a4	0.0062	0.2398	0.3675
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0121	0.5647	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0121	0.5647	0.8655
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0393	0.0484
Onchocerca volvulus		0.0026	0.0393	0.0484
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0026	0.0393	0.5
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.1248	0.1248
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.02	1	1
Echinococcus granulosus	semaphorin 1A	0.0022	0.0189	0.029
Loa Loa (eye worm)	fibroinase	0.0026	0.0393	0.0484
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0128	0.5996	0.7379
Loa Loa (eye worm)	STAT protein	0.0128	0.5996	0.7379
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0393	0.0558
Schistosoma mansoni	hypothetical protein	0.0022	0.0189	0.029
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0393	0.0393
Schistosoma mansoni	hypothetical protein	0.0019	0.0031	0.0047
Brugia malayi	Sema domain containing protein	0.0022	0.0189	0.0233
Schistosoma mansoni	hypothetical protein	0.0019	0.0031	0.0047
Toxoplasma gondii	hypothetical protein	0.0047	0.1581	0.9684
Brugia malayi	hypothetical protein	0.0022	0.0189	0.0233
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2293	0.2822
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0393	0.0697
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	0.6525	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0121	0.5647	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0121	0.5647	1
Onchocerca volvulus		0.0026	0.0393	0.0484
Brugia malayi	plexin A	0.0062	0.2398	0.2951
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	0.6525	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0139	0.6604	0.6465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0393	0.0393
Schistosoma mansoni	hypothetical protein	0.0019	0.0031	0.0047
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.1248	0.1248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0189	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1246	0.1534
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0393	0.0603
Echinococcus multilocularis	cathepsin b	0.0137	0.6525	1
Onchocerca volvulus		0.0026	0.0393	0.0484
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.0393	0.0603
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.02	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0393	0.0697
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Loa Loa (eye worm)	cathepsin B	0.0048	0.1619	0.1993
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.0393	0.0603
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.02	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0026	0.0393	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0189	0.0233
Echinococcus granulosus	GPCR family 2	0.0019	0.0031	0.0047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.1248	0.1248
Mycobacterium ulcerans	hypothetical protein	0.0062	0.238	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0189	0.0233
Onchocerca volvulus		0.0026	0.0393	0.0484
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0121	0.5647	0.8649
Loa Loa (eye worm)	hypothetical protein	0.0166	0.8125	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0026	0.0393	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0048	0.1619	0.2482
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0393	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0137	0.6525	0.803
Entamoeba histolytica	cysteine protease, putative	0.0026	0.0393	1
Schistosoma mansoni	plexin	0.0052	0.1869	0.2865
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0393	0.0484
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0393	0.0484
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0026	0.0393	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.4771	0.5872
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0031	0.0038
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Brugia malayi	Plexin repeat family protein	0.0052	0.1869	0.2301
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Echinococcus granulosus	cathepsin b	0.0137	0.6525	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0137	0.6525	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0393	0.0697
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0189	0.0233
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0137	0.6525	0.6525
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0031	0.0038
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0393	0.0393
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.1248	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0393	0.0697
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.0393	0.0484
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0393	0.0484
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0393	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.1475 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1505423

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 1370835