TDR Targets

Basic information

Technical information

TDR Targets ID: 1018547
Name: 2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzox azole
MW: 275.753 | Formula: C14H10ClNOS
H donors: 0 H acceptors: 1 LogP: 4.73 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)CSc1nc2c(o1)cccc2
InChi: 1S/C14H10ClNOS/c15-11-5-3-4-10(8-11)9-18-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2
InChiKey: OVQLPBZMPNHSFE-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-[(3-chlorophenyl)methylthio]-1,3-benzoxazole
2-[(3-chlorobenzyl)thio]-1,3-benzoxazole

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0113	0.145	0.1468
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0088	0.1101	0.1107
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0046	0.0513	0.0548
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0046	0.0513	0.0497
Brugia malayi	glutaminase DH11.1	0.0573	0.7901	0.9005
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.2618	0.3284
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.048	0.048
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0356	0.0356
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0397	0.7929
Echinococcus granulosus	survival motor neuron protein 1	0.0468	0.6436	0.6641
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0232	0.0232
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0076	0.0076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0076	0.0076
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0091	0.1148	0.1155
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0356	0.0356
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0095	0.1211	0.1346
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Brugia malayi	RNA binding protein	0.0196	0.2618	0.2957
Echinococcus granulosus	tar DNA binding protein	0.0196	0.2618	0.268
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0196	0.2618	0.2985
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0043	0.048	0.0567
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0043	0.048	1
Schistosoma mansoni	hypothetical protein	0.0095	0.1211	0.1495
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0596	0.0582
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0018	0.0125	0.1204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Brugia malayi	hypothetical protein	0.0468	0.6436	0.7327
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0397	0.7929
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0235	0.0235
Echinococcus multilocularis	tumor protein p63	0.0699	0.9674	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0091	0.1148	0.1416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.048	0.048
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1148	0.1309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0076	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0034	0.0039
Brugia malayi	Pre-SET motif family protein	0.0091	0.1148	0.1275
Loa Loa (eye worm)	TAR-binding protein	0.0196	0.2618	0.2985
Schistosoma mansoni	glutaminase	0.0573	0.7901	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0015	0.0076	0.0053
Giardia lamblia	GTOR	0.0043	0.048	0.5
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0397	0.0397
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0091	0.1148	0.1155
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0091	0.1148	0.1416
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Brugia malayi	hypothetical protein	0.0113	0.145	0.162
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0032	0.0324	0.2826
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0043	0.048	1
Brugia malayi	hypothetical protein	0.0041	0.0451	0.0477
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0113	0.145	0.1468
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0035	0.0356	0.6934
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0034	0.0039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0596	0.0582
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0043	0.048	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0342	0.5
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0397	0.7929
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0046	0.0513	0.5
Loa Loa (eye worm)	inositol-1	0.0037	0.0397	0.0452
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Loa Loa (eye worm)	phosphatidylinositol 3	0.0043	0.048	0.0548
Loa Loa (eye worm)	glutaminase 2	0.0573	0.7901	0.9009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0076	0.0076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0076	0.0076
Brugia malayi	MH2 domain containing protein	0.0121	0.1568	0.1756
Echinococcus granulosus	histone lysine methyltransferase setb	0.0091	0.1148	0.1155
Trichomonas vaginalis	glutaminase, putative	0.0573	0.7901	0.7901
Onchocerca volvulus		0.0095	0.1211	0.118
Brugia malayi	Pre-SET motif family protein	0.0635	0.8771	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0043	0.048	0.0796
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0397	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0043	0.048	0.0463
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0046	0.0513	0.4471
Schistosoma mansoni	survival motor neuron protein	0.0095	0.1211	0.1495
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0596	0.0642
Brugia malayi	hypothetical protein	0.0041	0.0451	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1306	0.149
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0596	0.0713
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0043	0.048	0.0511
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0397	0.0397
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0091	0.1148	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0596	0.0713
Loa Loa (eye worm)	phosphatidylinositol 3	0.0015	0.0076	0.0086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0034	0.0039
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0596	0.0713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Echinococcus granulosus	tumor protein p63	0.0699	0.9674	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Onchocerca volvulus		0.0102	0.1306	0.1276
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Brugia malayi	TAR-binding protein	0.0196	0.2618	0.2957
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Plasmodium vivax	SET domain protein, putative	0.0091	0.1148	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0596	0.0582
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0043	0.048	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.048	0.048
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1568	0.1788
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.0342	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.016	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0635	0.8771	1
Brugia malayi	RNA recognition motif domain containing protein	0.0196	0.2618	0.2957
Entamoeba histolytica	hypothetical protein	0.0113	0.145	1
Loa Loa (eye worm)	hypothetical protein	0.0468	0.6436	0.7338
Entamoeba histolytica	hypothetical protein	0.0113	0.145	1
Schistosoma mansoni	cellular tumor antigen P53	0.0102	0.1306	0.1617
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0034	0.0039
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0397	0.046
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0043	0.048	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0015	0.0076	0.0047
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0034	0.0039
Entamoeba histolytica	hypothetical protein	0.0113	0.145	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0397	0.0376
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0043	0.048	0.0796
Brugia malayi	Inositol-1	0.0037	0.0397	0.0415
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0034	0.0039
Echinococcus multilocularis	survival motor neuron protein 1	0.0468	0.6436	0.6641
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0015	0.0076	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0513	0.0585
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0043	0.048	1
Mycobacterium ulcerans	glutaminase	0.0573	0.7901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0091	0.1148	0.1416
Onchocerca volvulus		0.0091	0.1148	0.1117
Loa Loa (eye worm)	RNA binding protein	0.0196	0.2618	0.2985
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0034	0.0039
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.2618	0.3284
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0034	0.0039
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0397	0.3455
Schistosoma mansoni	hypothetical protein	0.0046	0.0513	0.0609
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.2618	0.3284
Loa Loa (eye worm)	glutaminase	0.0573	0.7901	0.9009
Trichomonas vaginalis	set domain proteins, putative	0.0722	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0324	0.0324
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0035	0.0356	0.6934
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.2618	0.3284
Entamoeba histolytica	hypothetical protein	0.0113	0.145	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0391	0.0391
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0091	0.1148	0.1416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0267	0.0267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0356	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.02	0.02
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0397	0.0397
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0356	0.0356
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0397	0.0376
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1568	0.1788
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.028	0.028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0035	0.0035
Schistosoma mansoni	transcription factor LCR-F1	0.0113	0.145	0.1799
Echinococcus multilocularis	tar DNA binding protein	0.0196	0.2618	0.268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0235	0.0235
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0235	0.0235
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0232	0.0232
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0596	0.0679
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0596	0.0582
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0046	0.0513	0.0548
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0397	0.046
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0034	0.0039
Trypanosoma cruzi	target of rapamycin kinase 3	0.0035	0.0356	0.6934
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0015	0.0076	0.0043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0356	0.0356
Schistosoma mansoni	hypothetical protein	0.0113	0.145	0.1799
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0046	0.0513	0.0548
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0043	0.048	0.0463
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0397	0.7929
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.2618	0.3284

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 62 umol/L	Antimycobacterial activity against Mycobacterium tuberculosis CNCTC My 331/88 after 14 days by micromethod	ChEMBL.	18694614
MIC (functional)	= 125 umol/L	Antimycobacterial activity against Mycobacterium tuberculosis CNCTC My 331/88 after 21 days by micromethod	ChEMBL.	18694614

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: CHEMBL520318

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 1018547