TDR Targets

Basic information

Technical information

TDR Targets ID: 1797212
Name: [4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylbu t-1-enyl]phenyl] acetate
MW: 420.521 | Formula: C25H24O4S
H donors: 0 H acceptors: 3 LogP: 6.12 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC/C(=C(/c1ccc(cc1)OC(=O)C)\c1ccccc1)/c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C25H24O4S/c1-4-24(19-12-16-23(17-13-19)30(3,27)28)25(20-8-6-5-7-9-20)21-10-14-22(15-11-21)29-18(2)26/h5-17H,4H2,1-3H3/b25-24-
InChiKey: HZBFZJMKHVRKPU-IZHYLOQSSA-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

[4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenyl-but-1-enyl]phenyl] acetate
acetic acid [4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylbut-1-enyl]phenyl] ester
acetic acid [4-[(Z)-2-(4-mesylphenyl)-1-phenyl-but-1-enyl]phenyl] ester
[4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenyl-but-1-enyl]phenyl] ethanoate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	glutamate receptor 2	0.0058	0.1042	0.0891
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0058	0.1042	0.0891
Echinococcus multilocularis	glutamate receptor 2	0.0039	0.0267	0.0103
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0165	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0165	0.0224
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0039	0.0267	0.0103
Schistosoma mansoni	hypothetical protein	0.0158	0.4945	0.4945
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0058	0.1042	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0165	0.5
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0099	0.263	0.3243
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0039	0.0267	0.0103
Onchocerca volvulus	Peroxidase homolog	0.0127	0.3726	1
Echinococcus multilocularis	peroxidasin	0.0127	0.3726	0.3621
Schistosoma mansoni	glutamate receptor kainate	0.0039	0.0267	0.0267
Leishmania major	hypothetical protein, conserved	0.0036	0.0165	0.5
Brugia malayi	RNA, U transporter 1	0.0077	0.1751	0.2376
Onchocerca volvulus	Dual oxidase homolog	0.0127	0.3726	1
Brugia malayi	Animal haem peroxidase family protein	0.0127	0.3726	0.5058
Brugia malayi	Fli-1 protein	0.022	0.7367	1
Echinococcus multilocularis	geminin	0.0158	0.4945	0.486
Brugia malayi	Animal haem peroxidase family protein	0.0127	0.3726	0.5058
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0165	0.0165
Echinococcus multilocularis	snurportin 1	0.0287	1	1
Brugia malayi	Blistered cuticle protein 3	0.0127	0.3726	0.5058
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0099	0.263	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0039	0.0267	0.0103
Brugia malayi	Animal haem peroxidase family protein	0.0127	0.3726	0.5058
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0547	0.0547
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0058	0.1042	0.0891
Chlamydia trachomatis	glutamine binding protein	0.0099	0.263	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0138	0.4142	0.4044
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0039	0.0267	0.0103
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0072	0.1592	0.1592
Schistosoma mansoni	glutamate receptor kainate	0.0039	0.0267	0.0267
Schistosoma mansoni	glutamate receptor NMDA	0.0058	0.1042	0.1042
Brugia malayi	Glutamate receptor 2 precursor	0.0039	0.0267	0.0362
Schistosoma mansoni	glutamate receptor AMPA	0.0039	0.0267	0.0267
Schistosoma mansoni	hypothetical protein	0.0158	0.4945	0.4945
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0547	0.0547
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0165	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0127	0.3726	0.5058
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0165	0.0165
Loa Loa (eye worm)	animal heme peroxidase	0.0127	0.3726	0.3726
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0547	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0576	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0058	0.1042	0.0891
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.0576	0.0782
Loa Loa (eye worm)	animal heme peroxidase	0.0127	0.3726	0.3726
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0039	0.0267	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Trichomonas vaginalis	esterase, putative	0.0036	0.0165	0.5
Brugia malayi	beta-lactamase family protein	0.0036	0.0165	0.0224
Loa Loa (eye worm)	animal heme peroxidase	0.0127	0.3726	0.3726
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Echinococcus granulosus	GA binding protein alpha chain	0.0072	0.1592	0.145
Toxoplasma gondii	ABC1 family protein	0.0036	0.0165	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0165	0.0165
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0099	0.263	0.5
Echinococcus multilocularis	GA binding protein alpha chain	0.0072	0.1592	0.145
Onchocerca volvulus		0.0127	0.3726	1
Schistosoma mansoni	ATP-binding cassette transporter	0.0039	0.0267	0.0267
Brugia malayi	Peroxidasin	0.0127	0.3726	0.5058
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0138	0.4142	0.4044
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0165	0.5
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0039	0.0267	0.0103
Onchocerca volvulus	Peroxidasin homolog	0.0127	0.3726	1
Schistosoma mansoni	glutamate receptor kainate	0.0039	0.0267	0.0267
Loa Loa (eye worm)	blistered cuticle protein 3	0.0127	0.3726	0.3726
Onchocerca volvulus		0.0127	0.3726	1
Brugia malayi	Ets-domain containing protein	0.0072	0.1592	0.2161
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0165	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0099	0.263	0.5
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0039	0.0267	0.0103
Echinococcus multilocularis	NMDA receptor	0.0039	0.0267	0.0103
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0547	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Schistosoma mansoni	ets-related	0.022	0.7367	0.7367
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Onchocerca volvulus	Peroxidase homolog	0.0127	0.3726	1
Schistosoma mansoni	gabp alpha	0.0072	0.1592	0.1592
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0547	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Brugia malayi	beta-lactamase family protein	0.0036	0.0165	0.0224
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0165	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0127	0.3726	0.3726
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0058	0.1042	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0062	0.118	0.118
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0165	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0127	0.3726	1
Echinococcus granulosus	geminin	0.0158	0.4945	0.486
Brugia malayi	hypothetical protein	0.0127	0.3726	0.5058
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0547	0.0742
Loa Loa (eye worm)	glutamate receptor 2	0.0039	0.0267	0.0267
Schistosoma mansoni	hypothetical protein	0.0039	0.0267	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Brugia malayi	beta-lactamase	0.0036	0.0165	0.0224
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0165	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0058	0.1042	0.0891
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.0576	0.0576
Echinococcus granulosus	nmda type glutamate receptor	0.0138	0.4142	0.4044
Schistosoma mansoni	glutamate receptor NMDA	0.0039	0.0267	0.0267
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0039	0.0267	0.0103
Echinococcus multilocularis	glutamate receptor 2	0.0058	0.1042	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0058	0.1042	0.0891
Brugia malayi	Animal haem peroxidase family protein	0.0127	0.3726	0.5058
Onchocerca volvulus	Chorion peroxidase homolog	0.0127	0.3726	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0039	0.0267	0.0103
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0058	0.1042	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Schistosoma mansoni	peroxidasin	0.0127	0.3726	0.3726
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0165	0.0165
Brugia malayi	Glutamate receptor 1 precursor	0.0039	0.0267	0.0362
Onchocerca volvulus		0.0127	0.3726	1
Echinococcus granulosus	peroxidasin	0.0127	0.3726	0.3621
Brugia malayi	Ets-domain containing protein	0.0072	0.1592	0.2161
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0547	0.0388
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.0576	0.0782
Loa Loa (eye worm)	fli-1 protein	0.022	0.7367	0.7367
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3726	0.3726
Schistosoma mansoni	glutamate receptor AMPA	0.0039	0.0267	0.0267
Schistosoma mansoni	hypothetical protein	0.0287	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0165	0.5
Schistosoma mansoni	peroxidasin	0.0127	0.3726	0.3726
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0099	0.263	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0165	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.7765	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0547	0.0547
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0165	0.5
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0287	1	1
Loa Loa (eye worm)	glutamate receptor 1	0.0039	0.0267	0.0267

Activities

Activity type	Activity value	Assay description	Source	Reference
-log(RatioIC50) (binding)	= 0.368	Ratio of compound IC50 to celecoxib IC50 for Inhibition of COX2 (unknown origin)	ChEMBL.	No reference
IC50 (binding)	= 0.03 uM	Inhibition of COX2 (unknown origin)	LITERATURE.	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: CHEMBL2283154

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 1797212