TDR Targets

Basic information

Technical information

TDR Targets ID: 260318
Name: 5-(4-butoxyphenyl)-3-methyl-1,2-oxazole
MW: 231.29 | Formula: C14H17NO2
H donors: 0 H acceptors: 1 LogP: 3.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOc1ccc(cc1)c1onc(c1)C
InChi: 1S/C14H17NO2/c1-3-4-9-16-13-7-5-12(6-8-13)14-10-11(2)15-17-14/h5-8,10H,3-4,9H2,1-2H3
InChiKey: XEKAEMQSBUSNIO-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-(4-butoxyphenyl)-3-methyl-isoxazole
5-(4-butoxyphenyl)-3-methylisoxazole

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	cytochrome P450	0.0013	0.1649	0.1655
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0474	0.1806
Mycobacterium leprae	Conserved hypothetical protein	0.0013	0.1649	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0474	0.1806
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.2628	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.2628	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.2628	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0891	0.1916
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0013	0.1649	0.6274
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.2628	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.2628	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.2628	1
Onchocerca volvulus		0.0028	0.4363	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.2628	0.2966
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0474	0.1806
Echinococcus granulosus	cpg binding protein	0.0029	0.465	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0013	0.1649	0.6274
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.2628	1
Trypanosoma brucei	cytochrome P450, putative	0.0013	0.1649	0.6274
Loa Loa (eye worm)	cytochrome P450 family protein	0.0059	0.9964	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0013	0.1649	0.6274
Schistosoma mansoni	cpg binding protein	0.0029	0.465	0.465
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0013	0.1649	0.6274
Trichomonas vaginalis	helicase, putative	0.0006	0.0474	0.1806
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0013	0.1649	0.6274
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0584	0.1257
Echinococcus multilocularis		0.0013	0.1649	0.3546
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0056	0.0056
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.2628	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0584	0.1257
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.2628	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.2628	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0474	0.1806
Brugia malayi	Cytochrome P450 family protein	0.0013	0.1649	0.1655
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0013	0.1649	0.6274
Leishmania major	cytochrome p450-like protein	0.0013	0.1649	0.6274
Brugia malayi	Cytochrome P450 family protein	0.0013	0.1649	0.1655
Brugia malayi	Cytochrome P450 family protein	0.0013	0.1649	0.1655
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.8861	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4363	0.4379
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0013	0.1649	0.6274
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.2628	0.5
Echinococcus multilocularis	cpg binding protein	0.0029	0.465	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0013	0.1649	0.6274
Schistosoma mansoni	ap endonuclease	0.0018	0.2628	0.2628
Schistosoma mansoni	ap endonuclease	0.0018	0.2628	0.2628
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.2628	0.5651
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0891	0.0894
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0871	0.0874
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.1649	0.6274
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0891	0.1916
Leishmania major	cytochrome p450-like protein	0.0013	0.1649	0.6274
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0013	0.1649	0.6274
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.1649	0.1655
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.2628	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.2628	0.2637
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4363	0.4379
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0013	0.1649	0.6274
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0013	0.1649	0.6274
Brugia malayi	cytochrome P450	0.0013	0.1649	0.1655
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0013	0.1649	0.6274
Echinococcus granulosus	cytochrome P450 2K1	0.0013	0.1649	0.3546
Mycobacterium leprae	putative cytochrome p450	0.0013	0.1649	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0474	0.1806
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0013	0.1649	0.6274
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0584	0.1257
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.1649	0.1655
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0013	0.1649	0.1861
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.2628	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0013	0.1649	0.6274
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0474	0.1806
Schistosoma mansoni	cpg binding protein	0.0028	0.4363	0.4363
Schistosoma mansoni	cpg binding protein	0.0029	0.465	0.465
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.1649	0.1655
Leishmania major	cytochrome p450-like protein	0.0013	0.1649	0.6274
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.1649	0.6274
Schistosoma mansoni	cytochrome P450	0.0013	0.1649	0.1649
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0013	0.1649	0.6274
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0474	0.1806
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0584	0.0584
Brugia malayi	Cytochrome P450 family protein	0.0059	0.9964	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0013	0.1649	0.6274
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0013	0.1649	0.6274
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.2628	0.5651
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.2628	1
Schistosoma mansoni	hypothetical protein	0.0013	0.1649	0.1649
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0474	0.1806
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0013	0.1649	0.6274
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0474	0.1806
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.2628	0.2637
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0584	0.1257
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0013	0.1649	0.6274

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 nM	Inhibitory activity against 20-HETE production from arachidonic acid using human renal microsome 20-HETE synthase.	ChEMBL.	14640550
IC50 (ADMET)	= 5220 nM	Concentration required to inhibit cytochrome P450 2C9.	ChEMBL.	14640550
IC50 (ADMET)	= 5220 nM	Concentration required to inhibit cytochrome P450 2C9.	ChEMBL.	14640550
IC50 (binding)	= 6070 nM	Concentration required to inhibit cytochrome P450 19A1.	ChEMBL.	14640550
IC50 (binding)	= 6070 nM	Concentration required to inhibit cytochrome P450 19A1.	ChEMBL.	14640550
IC50 (ADMET)	= 14200 nM	Concentration required to inhibit cytochrome P450 1A2.	ChEMBL.	14640550
IC50 (ADMET)	= 14200 nM	Concentration required to inhibit cytochrome P450 1A2.	ChEMBL.	14640550
IC50 (ADMET)	> 100000 nM	Concentration required to inhibit cytochrome P450 2D6.	ChEMBL.	14640550
IC50 (ADMET)	> 100000 nM	Concentration required to inhibit cytochrome P450 3A4.	ChEMBL.	14640550
IC50 (ADMET)	> 100000 nM	Concentration required to inhibit cytochrome P450 2D6.	ChEMBL.	14640550
IC50 (ADMET)	> 100000 nM	Concentration required to inhibit cytochrome P450 3A4.	ChEMBL.	14640550

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL422858
PubChem: 11253245

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 260318