TDR Targets

Basic information

Technical information

TDR Targets ID: 1411494
Name: 1-methyl-4-[2-[2-[(5-methyl-1,2-oxazol-3-yl)m ethoxy]phenoxy]ethyl]piperazine hydrochloride
MW: 367.87 | Formula: C18H26ClN3O3
H donors: 0 H acceptors: 1 LogP: 2.89 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)CCOc1ccccc1OCc1noc(c1)C.Cl
InChi: 1S/C18H25N3O3.ClH/c1-15-13-16(19-24-15)14-23-18-6-4-3-5-17(18)22-12-11-21-9-7-20(2)8-10-21;/h3-6,13H,7-12,14H2,1-2H3;1H
InChiKey: JASPQTITMLUUNR-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

1-methyl-4-[2-[2-[(5-methylisoxazol-3-yl)methoxy]phenoxy]ethyl]piperazine hydrochloride
1-methyl-4-[2-[2-[(5-methyl-3-isoxazolyl)methoxy]phenoxy]ethyl]piperazine hydrochloride
MLS000038386
SMR000040828

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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 granulosus	guanine nucleotide binding protein Gs 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Onchocerca volvulus	Matrilysin homolog	0.0458	0.2181	0.1434
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.011	0.013
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0558	0.2694	0.3761
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0086	0.0269	0.0251
Schistosoma mansoni	hypothetical protein	0.0164	0.0669	0.1635
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.011	0.0092
Toxoplasma gondii	aldehyde dehydrogenase	0.0126	0.0474	0.6997
Loa Loa (eye worm)	hypothetical protein	0.0383	0.1796	0.2519
Brugia malayi	Matrixin family protein	0.0458	0.2181	0.304
Schistosoma mansoni	carbonic anhydrase-related	0.0164	0.0669	0.1635
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0164	0.0669	0.0916
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0349	0.1621	0.2273
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0164	0.0669	0.0916
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.011	0.0092
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0126	0.0474	0.1704
Loa Loa (eye worm)	matrixin family protein	0.1421	0.7132	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.011	0.0231
Onchocerca volvulus		0.0609	0.2955	0.2849
Loa Loa (eye worm)	hypothetical protein	0.0812	0.4003	0.5613
Loa Loa (eye worm)	hypothetical protein	0.0458	0.2181	0.3057
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0669	0.0939
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0093	0.013
Brugia malayi	hypothetical protein	0.0305	0.1395	0.1936
Echinococcus multilocularis	adam 17 protease	0.0182	0.0764	0.0747
Brugia malayi	Matrixin family protein	0.1421	0.7132	1
Leishmania major	carbonic anhydrase-like protein	0.0349	0.1621	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0164	0.0669	0.0916
Schistosoma mansoni	carbonic anhydrase	0.0164	0.0669	0.1635
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.011	0.0092
Schistosoma mansoni	hypothetical protein	0.0609	0.2955	0.737
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0349	0.1621	0.4024
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0054	0.0104	0.0146
Echinococcus granulosus	carbonic anhydrase II	0.0349	0.1621	0.1606
Toxoplasma gondii	hypothetical protein	0.0164	0.0669	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0812	0.4003	1
Brugia malayi	Matrixin family protein	0.0458	0.2181	0.304
Echinococcus granulosus	Tolloid protein 1	0.0054	0.0104	0.0087
Brugia malayi	Hemopexin family protein	0.0609	0.2955	0.4129
Loa Loa (eye worm)	inositol-1	0.0037	0.0018	0.0025
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0349	0.1621	0.2254
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0349	0.1621	0.2254
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0018	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0126	0.0474	0.1704
Mycobacterium ulcerans	hydrolase	0.0558	0.2694	1
Echinococcus multilocularis	carbonic anhydrase	0.0164	0.0669	0.0653
Echinococcus granulosus	carbonic anhydrase	0.0164	0.0669	0.0653
Echinococcus multilocularis	carbonic anhydrase	0.0164	0.0669	0.0653
Schistosoma mansoni	carbonic anhydrase-related	0.0164	0.0669	0.1635
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0126	0.0474	0.0457
Trypanosoma brucei	carbonic anhydrase-like protein	0.0349	0.1621	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0349	0.1621	1
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0086	0.0269	0.0353
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0018	0.5
Plasmodium falciparum	carbonic anhydrase	0.0164	0.0669	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0126	0.0474	0.1144
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.011	0.0154
Loa Loa (eye worm)	carbonic anhydrase 3	0.0349	0.1621	0.2273
Loa Loa (eye worm)	hypothetical protein	0.0458	0.2181	0.3057
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0086	0.0269	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0558	0.2694	0.3777
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0349	0.1621	1
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0182	0.0764	0.1872
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0054	0.0104	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0669	0.0939
Onchocerca volvulus		0.0458	0.2181	0.1434
Brugia malayi	Matrixin family protein	0.0458	0.2181	0.304
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0126	0.0474	0.1704
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0245	0.1085	0.2676
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0086	0.0269	0.063
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0164	0.0669	0.0939
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0114	0.0414	0.0397
Loa Loa (eye worm)	matrixin family protein	0.1016	0.5048	0.7078
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0558	0.2694	0.496
Schistosoma mansoni	carbonic anhydrase-related	0.0164	0.0669	0.1635
Echinococcus multilocularis	Tolloid protein 1	0.0054	0.0104	0.0087
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0126	0.0474	0.2843
Echinococcus multilocularis	carbonic anhydrase	0.0164	0.0669	0.0653
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1979	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0349	0.1621	0.4024
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.011	0.0092
Mycobacterium tuberculosis	Possible exported protein	0.0996	0.4949	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0164	0.0669	0.0916
Brugia malayi	Matrixin family protein	0.0458	0.2181	0.304
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0114	0.0414	0.0397
Loa Loa (eye worm)	matrix metalloproteinase	0.0458	0.2181	0.3057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.011	0.0231
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0018	0.5
Echinococcus multilocularis	carbonic anhydrase II	0.0349	0.1621	0.1606
Onchocerca volvulus	Matrix metalloproteinase homolog	0.1016	0.5048	0.6671
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0669	0.0939
Schistosoma mansoni	aldehyde dehydrogenase	0.0126	0.0474	0.1144
Echinococcus granulosus	adam 17 protease	0.0201	0.0857	0.0841
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0018	0.5
Onchocerca volvulus	Matrilysin homolog	0.137	0.6871	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0018	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.011	0.0231
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0126	0.0474	0.0457
Echinococcus granulosus	carbonic anhydrase	0.0164	0.0669	0.0653
Echinococcus granulosus	carbonic anhydrase	0.0164	0.0669	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1395	0.1956
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0164	0.0669	0.0916
Mycobacterium leprae	PROBABLE HYDROLASE	0.0558	0.2694	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 um	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.9953 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)	6.3096 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)	12.5893 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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: CHEMBL1546630

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1411494