TDR Targets

Basic information

Technical information

TDR Targets ID: 1269520
Name: 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4- yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl )propyl]acetamide
MW: 431.548 | Formula: C22H29N3O4S
H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)c1oc(c(n1)CSCC(=O)NCCCN1CCCC1=O)C
InChi: 1S/C22H29N3O4S/c1-3-28-18-9-7-17(8-10-18)22-24-19(16(2)29-22)14-30-15-20(26)23-11-5-13-25-12-4-6-21(25)27/h7-10H,3-6,11-15H2,1-2H3,(H,23,26)
InChiKey: KFEAJVDBSAXBOD-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

2-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide
2-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylthio]-N-[3-(2-ketopyrrolidin-1-yl)propyl]acetamide
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 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
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	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

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
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1247	0.1247
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0237	0.0107
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0237	0.01
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Kinase, NEK	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0864	0.4407	0.4407
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Ser/Thr protein kinase	0.0009	0	0.5
Plasmodium vivax	SET domain protein, putative	0.0036	0.0138	0.5
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.195	1	1
Echinococcus multilocularis	caspase 2	0.0864	0.4407	0.4329
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0138	0.0007
Schistosoma mansoni	caspase-7 (C14 family)	0.0864	0.4407	0.4407
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1426	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0237	0.0237
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0138	0.0138
Brugia malayi	Cell death protein 3 precursor	0.0864	0.4407	0.4407
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.4999	0.4929
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Onchocerca volvulus	Deterin homolog	0.195	1	1
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0237	0.0237
Echinococcus granulosus	inhibitor of apoptosis protein	0.195	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0138	0.0138
Brugia malayi	hypothetical protein	0.0864	0.4407	0.4407
Schistosoma mansoni	inhibitor of apoptosis protein	0.195	1	1
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Onchocerca volvulus	Cell death protein 3 homolog	0.0864	0.4407	0.4329
Echinococcus multilocularis	inhibitor of apoptosis protein	0.195	1	1
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0237	0.01
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0864	0.4407	0.4407
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0138	0.0138
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Leishmania major	hypothetical protein, conserved	0.0009	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0237	0.0237
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0864	0.4407	0.4329
Onchocerca volvulus		0.0286	0.1426	0.1306
Onchocerca volvulus		0.0864	0.4407	0.4329
Echinococcus granulosus	caspase 2	0.0864	0.4407	0.4332
Brugia malayi	Pre-SET motif family protein	0.0036	0.0138	0.0138
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0138	0.5
Schistosoma mansoni	hypothetical protein	0.195	1	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0864	0.4407	0.4332
Loa Loa (eye worm)	hypothetical protein	0.195	1	1
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.195	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0237	0.0237
Brugia malayi	Pre-SET motif family protein	0.0251	0.1247	0.1247
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.195	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0237	0.0107
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0138	0.0138
Onchocerca volvulus		0.195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0138	0.0138
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.195	1	1
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.195	1	1
Schistosoma mansoni	hypothetical protein	0.0864	0.4407	0.4407
Giardia lamblia	Protein 21.1	0.0009	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1 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)	1.4125 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	10.4179 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 (functional)	11.5774 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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	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: CHEMBL1377898

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1269520