TDR Targets

Basic information

Technical information

TDR Targets ID: 1399876
Name: 6-methyl-2-[[4-(2,4,6-trimethylphenyl)sulfony lpiperazin-1-yl]methyl]-1,3-benzoxazole
MW: 413.533 | Formula: C22H27N3O3S
H donors: 0 H acceptors: 3 LogP: 3.71 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)N1CCN(CC1)Cc1oc2c(n1)ccc(c2)C
InChi: 1S/C22H27N3O3S/c1-15-5-6-19-20(13-15)28-21(23-19)14-24-7-9-25(10-8-24)29(26,27)22-17(3)11-16(2)12-18(22)4/h5-6,11-13H,7-10,14H2,1-4H3
InChiKey: YYDCNAYYKKMGQR-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

6-methyl-2-[[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazinyl]methyl]-1,3-benzoxazole
G373-1499
NCGC00131080-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1031	0.1217
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0729	0.0729
Brugia malayi	RNA binding protein	0.0076	0.4291	0.5068
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1031	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0178	0.021
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0178	0.0178
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1031	0.1217
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3286	0.3881
Schistosoma mansoni	smad1 5 8 and	0.001	0.0178	0.0178
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0729	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1031	1
Brugia malayi	MH1 domain containing protein	0.001	0.0178	0.021
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0662	0.9078
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0662	0.0782
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.1031	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1031	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0178	0.0178
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0662	0.6421
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0178	0.021
Echinococcus granulosus	smad	0.001	0.0178	0.0178
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0602	0.5844
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4291	0.4291
Brugia malayi	MH2 domain containing protein	0.0144	0.8466	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1031	0.1217
Schistosoma mansoni	hypothetical protein	0.0019	0.0747	0.0747
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1031	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0729	0.7073
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.1031	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.4291	0.5068
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0747	0.0882
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0602	0.5844
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0747	0.0747
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0729	0.7073
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1031	0.1217
Schistosoma mansoni	ap endonuclease	0.0019	0.0729	0.0729
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.4291	0.5068
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1031	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0662	0.6421
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3286	0.3881
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0747	0.0747
Echinococcus granulosus	tar DNA binding protein	0.0076	0.4291	0.4291
Schistosoma mansoni	hypothetical protein	0.0019	0.0747	0.0747
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.1031	1
Schistosoma mansoni	smad	0.001	0.0178	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0662	0.0782
Schistosoma mansoni	smad1 5 8 and	0.001	0.0178	0.0178
Echinococcus granulosus	GPCR family 2	0.0019	0.0747	0.0747
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1031	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0729	0.7073
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0662	0.0782
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1031	0.1217
Schistosoma mansoni	hypothetical protein	0.0019	0.0747	0.0747
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.4291	0.5068
Brugia malayi	TAR-binding protein	0.0076	0.4291	0.5068
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0729	0.7073
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0602	0.5844
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0662	0.9078
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3286	0.3881
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0747	0.0882
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0662	0.0782
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.1031	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1031	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0662	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0178	0.0178
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0178	0.0178
Schistosoma mansoni	hypothetical protein	0.0041	0.211	0.211
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0729	1
Brugia malayi	Smad1	0.001	0.0178	0.021
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1031	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.4291	0.5068
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0662	0.0782
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0729	1
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.4291	0.4291
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1031	1
Brugia malayi	MH1 domain containing protein	0.001	0.0178	0.021
Loa Loa (eye worm)	Smad1	0.001	0.0178	0.021
Echinococcus multilocularis	Smad4	0.001	0.0178	0.0178
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1031	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0729	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4291	0.4291
Loa Loa (eye worm)	hypothetical protein	0.006	0.3286	0.3881
Onchocerca volvulus		0.0024	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.211	0.2493
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8466	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0729	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0747	0.0747
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0729	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0178	0.0178
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0729	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.1031	1
Brugia malayi	MH2 domain containing protein	0.001	0.0178	0.021
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.1031	1
Brugia malayi	MH2 domain containing protein	0.001	0.0178	0.021
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4291	0.4291
Mycobacterium ulcerans	hypothetical protein	0.0024	0.1031	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.1031	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0729	0.0861
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4291	0.4291
Schistosoma mansoni	ap endonuclease	0.0019	0.0729	0.0729
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0747	0.0882
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0729	0.0729
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0747	0.0747
Echinococcus granulosus	Smad4	0.001	0.0178	0.0178
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0178	0.0178
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0729	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0747	0.0882
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0747	0.0747
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0729	0.5
Echinococcus multilocularis	smad	0.001	0.0178	0.0178
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4291	0.4291
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0729	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8466	1
Schistosoma mansoni	Smad4	0.001	0.0178	0.0178
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.211	0.2493
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0602	0.5844
Schistosoma mansoni	hypothetical protein	0.0019	0.0747	0.0747
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0729	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1031	0.1217
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0729	0.0861

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1522410

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 1399876