TDR Targets

Basic information

Technical information

TDR Targets ID: 1841682
Name: 5-(3-methylphenyl)-3H-1,3,4-oxadiazole-2-thio ne
MW: 192.238 | Formula: C9H8N2OS
H donors: 0 H acceptors: 2 LogP: 2.26 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1)c1nnc(o1)S
InChi: 1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChiKey: ZWFUVAUYXCCMQQ-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

66147-19-1
ZINC06508911
ZINC00379445
5-m-Tolyl-[1,3,4]oxadiazole-2-thiol
BAS 03181461

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Populus kitakamiensis	Trans-cinnamate 4-monooxygenase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	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
Drosophila melanogaster	CG15077 gene product from transcript CG15077-RA	Trans-cinnamate 4-monooxygenase	505 aa	451 aa	22.6 %
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Trans-cinnamate 4-monooxygenase	505 aa	441 aa	24.0 %
Candida albicans	cytochrome P450 56	Trans-cinnamate 4-monooxygenase	505 aa	432 aa	26.2 %
Candida albicans	cytochrome P450 556	Trans-cinnamate 4-monooxygenase	505 aa	413 aa	24.2 %
Drosophila melanogaster	CG7241 gene product from transcript CG7241-RA	Trans-cinnamate 4-monooxygenase	505 aa	455 aa	24.6 %
Drosophila melanogaster	shadow	Trans-cinnamate 4-monooxygenase	505 aa	459 aa	23.8 %
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Trans-cinnamate 4-monooxygenase	505 aa	457 aa	24.5 %
Drosophila melanogaster	CG11821 gene product from transcript CG11821-RA	Trans-cinnamate 4-monooxygenase	505 aa	448 aa	24.1 %
Drosophila melanogaster	CG14032 gene product from transcript CG14032-RA	Trans-cinnamate 4-monooxygenase	505 aa	406 aa	24.4 %
Trypanosoma cruzi	cytochrome P450, putative	Trans-cinnamate 4-monooxygenase	505 aa	445 aa	23.4 %
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Trans-cinnamate 4-monooxygenase	505 aa	441 aa	24.0 %
Onchocerca volvulus		Trans-cinnamate 4-monooxygenase	505 aa	528 aa	23.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear hormone receptor	0.0563	0.4594	0.4594
Schistosoma mansoni	thyroid hormone receptor	0.1194	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0631	0.5172	0.5172
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1194	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.1194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1194	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0563	0.4594	0.4594
Brugia malayi	Nuclear hormone receptor E75	0.0563	0.4594	0.4594
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.1194	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0631	0.5172	0.5172
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1194	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0563	0.4594	0.4594
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0563	0.4594	0.4594
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1194	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0631	0.5172	0.1071
Brugia malayi	nuclear hormone receptor family member odr-7	0.0563	0.4594	0.4594
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1194	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1194	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1194	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1194	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0631	0.5172	0.5172
Brugia malayi	hypothetical protein	0.0631	0.5172	0.5172
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0631	0.5172	0.5172
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0631	0.5172	0.1071
Onchocerca volvulus		0.1194	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.1194	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0631	0.5172	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0631	0.5172	0.5172
Brugia malayi	Nuclear hormone receptor-like 1	0.1194	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1194	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0631	0.5172	0.5172
Brugia malayi	hypothetical protein	0.0631	0.5172	0.5172
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Brugia malayi	nuclear hormone receptor	0.1194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1194	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.1194	1	1
Schistosoma mansoni	thyroid hormone receptor	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1194	1	1
Brugia malayi	nuclear receptor NHR-88	0.0563	0.4594	0.4594
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1194	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1194	1	1
Echinococcus granulosus	FTZ F1 alpha	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1194	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1194	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus multilocularis	ecdysone induced protein 78C	0.1194	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1194	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Schistosoma mansoni	coup transcription factor	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0631	0.5172	0.5172
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1194	1	1
Brugia malayi	nuclear receptor RXR	0.0631	0.5172	0.5172
Brugia malayi	nuclear receptor RXR	0.0563	0.4594	0.4594
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1194	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1194	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.1194	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0563	0.4594	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus multilocularis	FTZ F1 alpha	0.1194	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0631	0.5172	0.5172
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1194	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1194	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0563	0.4594	0.4594
Brugia malayi	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1194	1	1
Brugia malayi	nuclear receptor NHR-88	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Brugia malayi	nuclear receptor NHR-67	0.0563	0.4594	0.4594
Onchocerca volvulus	Bile acid receptor homolog	0.1194	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1194	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0631	0.5172	0.1071
Brugia malayi	tailless protein	0.0563	0.4594	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus granulosus	ecdysone induced protein 78C	0.1194	1	1
Brugia malayi	steroid hormone receptor	0.1194	1	1
Brugia malayi	hypothetical protein	0.0563	0.4594	0.4594
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1194	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1194	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1194	1	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594
Brugia malayi	ecdysone receptor	0.0563	0.4594	0.4594
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1194	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.1194	1	1
Brugia malayi	conserved hypotetical protein	0.0563	0.4594	0.4594
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1194	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0563	0.4594	0.4594
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0563	0.4594	0.4594
Loa Loa (eye worm)	hypothetical protein	0.1194	1	1
Schistosoma mansoni	nuclear hormone receptor	0.1194	1	1
Loa Loa (eye worm)	DR-78	0.0563	0.4594	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0563	0.4594	0.4594

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 uM	Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min	ChEMBL.	No reference

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: CHEMBL2268490

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 1841682