TDR Targets

Basic information

Technical information

TDR Targets ID: 1381908
Name: ethyl 4-[[2-[[2-(2-chlorophenyl)-5-methyl-1,3 -oxazol-4-yl]methylsulfanyl]acetyl]amino]pipe ridine-1-carboxylate
MW: 451.967 | Formula: C21H26ClN3O4S
H donors: 1 H acceptors: 3 LogP: 3.68 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CSCc1nc(oc1C)c1ccccc1Cl
InChi: 1S/C21H26ClN3O4S/c1-3-28-21(27)25-10-8-15(9-11-25)23-19(26)13-30-12-18-14(2)29-20(24-18)16-6-4-5-7-17(16)22/h4-7,15H,3,8-13H2,1-2H3,(H,23,26)
InChiKey: OFCIGALKGDCZOH-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

ethyl 4-[[2-[[2-(2-chlorophenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
4-[[2-[[2-(2-chlorophenyl)-5-methyl-4-oxazolyl]methylthio]-1-oxoethyl]amino]-1-piperidinecarboxylic acid ethyl ester
4-[[2-[[2-(2-chlorophenyl)-5-methyl-oxazol-4-yl]methylthio]acetyl]amino]piperidine-1-carboxylic acid ethyl ester
ethyl 4-[2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanoylamino]piperidine-1-carboxylate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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
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
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	regulator of G protein signaling	0.0218	0.0942	0.0873
Echinococcus multilocularis	regulator of G protein signaling 3	0.0218	0.0942	0.0971
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0218	0.0942	0.0942
Echinococcus multilocularis	regulator of G protein signaling 7	0.0218	0.0942	0.0971
Echinococcus multilocularis	axis inhibition protein axin	0.0218	0.0942	0.0971
Schistosoma mansoni	regulator of G protein signaling	0.0218	0.0942	0.0873
Schistosoma mansoni	axis inhibition protein axin	0.0218	0.0942	0.0873
Schistosoma mansoni	alpha-glucosidase	0.0141	0.0585	0.0513
Echinococcus granulosus	expressed protein	0.0218	0.0942	0.0976
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0218	0.0942	0.0971
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.017	0.0718	0.0721
Schistosoma mansoni	alpha glucosidase	0.0036	0.0105	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0942	0.0942
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0105	0.1016
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0218	0.0942	0.0873
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0942	0.0942
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0218	0.0942	0.0976
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0192	0.0117
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.069	0.0688
Brugia malayi	Pre-SET motif family protein	0.003	0.0076	0.0076
Schistosoma mansoni	hypothetical protein	0.0088	0.0343	0.027
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0942	0.0942
Entamoeba histolytica	hypothetical protein	0.0218	0.0942	1
Schistosoma mansoni	regulator of G protein signaling	0.0218	0.0942	0.0873
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0601	0.0601
Echinococcus multilocularis	regulator of G protein signaling 7	0.0218	0.0942	0.0971
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.069	0.0688
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.1031	1
Echinococcus granulosus	regulator of G protein signaling 3	0.0218	0.0942	0.0976
Echinococcus granulosus	intestinal type alkaline phosphatase	0.017	0.0718	0.0726
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0942	0.9136
Trypanosoma brucei	glucosidase, putative	0.0036	0.0105	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0192	0.0131
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0942	0.9136
Loa Loa (eye worm)	hypothetical protein	0.003	0.0076	0.0076
Brugia malayi	PXA domain containing protein	0.0218	0.0942	0.0942
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0105	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0218	0.0942	0.0942
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.2186	1	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0105	0.1016
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.017	0.0718	0.0726
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0105	0.1112
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0076	0.0006
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0036	0.0105	0.1016
Onchocerca volvulus		0.0237	0.1031	1
Schistosoma mansoni	regulator of G protein signaling	0.0218	0.0942	0.0873
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.1968	0.8996	1
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.1968	0.8996	0.8996
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0805	0.3644	0.4
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0942	0.9136
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0163	0.069	0.069
Plasmodium vivax	SET domain protein, putative	0.003	0.0076	0.5
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0942	0.0942
Echinococcus granulosus	Regulator of G protein signaling 20	0.0218	0.0942	0.0976
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0105	0.1016
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0218	0.0942	0.0942
Echinococcus granulosus	regulator of G protein signaling 7	0.0218	0.0942	0.0976
Schistosoma mansoni	eyes absent homolog	0.0088	0.0341	0.0267
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0218	0.0942	0.0873
Loa Loa (eye worm)	RGS-3 protein	0.0218	0.0942	0.0942
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0192	0.0117
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0192	0.0117
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0192	0.0136
Echinococcus granulosus	regulator of G protein signaling 7	0.0218	0.0942	0.0976
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0942	0.9136
Schistosoma mansoni	axis inhibition protein axin	0.0218	0.0942	0.0873
Brugia malayi	hypothetical protein	0.0218	0.0942	0.0942
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0223	0.0966	0.1003
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1968	0.8996	0.8996
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0218	0.0942	0.9136
Entamoeba histolytica	hypothetical protein	0.0218	0.0942	1
Schistosoma mansoni	alpha-glucosidase	0.0141	0.0585	0.0513
Echinococcus granulosus	lysosomal alpha glucosidase	0.0163	0.069	0.0694
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.1968	0.8996	1
Schistosoma mansoni	alkaline phosphatase	0.017	0.0718	0.0648
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0341	0.0341
Onchocerca volvulus		0.0094	0.0373	0.3615
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0105	0.1016
Echinococcus multilocularis	axis inhibition protein axin	0.0218	0.0942	0.0971
Echinococcus granulosus	axis inhibition protein axin	0.0218	0.0942	0.0976
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0105	0.1016
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0163	0.069	0.069
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0105	0.0105
Brugia malayi	MH2 domain containing protein	0.0144	0.0601	0.0601
Schistosoma mansoni	serine/threonine protein kinase	0.0223	0.0966	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0942	0.0942
Entamoeba histolytica	hypothetical protein	0.0218	0.0942	1
Brugia malayi	regulator of G-protein signaling rgs-7	0.0218	0.0942	0.0942
Echinococcus multilocularis	expressed protein	0.0218	0.0942	0.0971
Brugia malayi	PXA domain containing protein	0.0218	0.0942	0.0942
Brugia malayi	hypothetical protein	0.0088	0.0341	0.0341
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0105	0.1112
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0601	0.0601
Schistosoma mansoni	alkaline phosphatase	0.017	0.0718	0.0648
Echinococcus multilocularis	regulator of G protein signaling 3	0.0218	0.0942	0.0971
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1968	0.8996	0.8996
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.017	0.0718	0.0721
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.017	0.0718	0.0726
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0223	0.0966	0.0966
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0105	0.0038
Schistosoma mansoni	regulator of G protein signaling	0.0218	0.0942	0.0873
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.017	0.0718	0.0721
Schistosoma mansoni	z-protein (S1r protein)	0.0218	0.0942	0.0873
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.0898	0.0898
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0036	0.0105	0.1016
Schistosoma mansoni	serine/threonine protein kinase	0.0223	0.0966	0.0897
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0942	0.9136
Brugia malayi	A-kinase anchor protein 10, precursor	0.0218	0.0942	0.0942
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0218	0.0942	0.0873
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0105	0.0033
Echinococcus granulosus	regulator of G protein signaling 3	0.0218	0.0942	0.0976
Schistosoma mansoni	serine/threonine protein kinase	0.2186	1	1
Echinococcus granulosus	alkaline phosphatase	0.017	0.0718	0.0726
Brugia malayi	Pre-SET motif family protein	0.0209	0.0898	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0341	0.0341
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0942	0.9136
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0218	0.0942	0.0971
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0105	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0105	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0192	0.0192
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0036	0.0105	0.1016
Onchocerca volvulus		0.003	0.0076	0.0733
Trichomonas vaginalis	alpha-glucosidase, putative	0.0036	0.0105	0.1016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0192	0.0136
Echinococcus multilocularis	alkaline phosphatase	0.017	0.0718	0.0721
Brugia malayi	hypothetical protein	0.0218	0.0942	0.0942
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0218	0.0942	0.0942
Echinococcus multilocularis	regulator of G protein signaling	0.0218	0.0942	0.0971
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0105	0.0105
Loa Loa (eye worm)	PXA domain-containing protein	0.0218	0.0942	0.0942
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0192	0.0192
Echinococcus granulosus	axis inhibition protein axin	0.0218	0.0942	0.0976
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0192	0.0131
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0223	0.0966	0.0998

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	11.2202 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)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1510077

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1381908