TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.414 | Formula: C18H20O4S
H donors: 1 H acceptors: 3 LogP: 4.36 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCC(c1cc(ccc1OC)C(=O)c1cccs1)(C(=O)O)CC
InChi: 1S/C18H20O4S/c1-4-18(5-2,17(20)21)13-11-12(8-9-14(13)22-3)16(19)15-7-6-10-23-15/h6-11H,4-5H2,1-3H3,(H,20,21)
InChiKey: OVDHVYZZBMZOPB-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

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
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3445	0.3224
Echinococcus multilocularis	tyrosine kinase	0.0085	0.283	0.2589
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Brugia malayi	Protein kinase domain containing protein	0.0053	0.1415	0.1126
Schistosoma mansoni	glutamate receptor NMDA	0.0076	0.2454	0.22
Echinococcus multilocularis	nervana 2	0.0101	0.3574	0.3357
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0107	0.3818	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0076	0.2454	0.22
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0076	0.2454	0.22
Giardia lamblia	Kinase, AGC PKA	0.0102	0.3624	0.5
Echinococcus multilocularis	sodium channel protein	0.0042	0.0922	0.0617
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0053	0.1415	0.1126
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0053	0.1415	0.1126
Schistosoma mansoni	tyrosine kinase	0.0085	0.283	0.2589
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0076	0.2454	0.22
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0053	0.1415	0.1126
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0076	0.2454	0.22
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0102	0.3624	0.9493
Loa Loa (eye worm)	hypothetical protein	0.0085	0.283	0.2589
Echinococcus granulosus	protein kinase c epsilon type	0.0053	0.1415	0.1126
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Brugia malayi	Receptor family ligand binding region containing protein	0.0076	0.2454	0.22
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0076	0.2454	0.22
Echinococcus granulosus	nmda type glutamate receptor	0.0076	0.2454	0.22
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0217	0.8739	0.8696
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0076	0.2454	0.22
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.1415	0.0107
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0101	0.3574	0.3357
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0076	0.2454	0.22
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1415	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Echinococcus granulosus	serine/threonine protein kinase	0.0107	0.3818	0.361
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0053	0.1415	0.1126
Echinococcus granulosus	nervana 2	0.0101	0.3574	0.3357
Loa Loa (eye worm)	calcium channel	0.0098	0.3445	0.3224
Schistosoma mansoni	tyrosine kinase	0.0085	0.283	0.2589
Leishmania major	extracellular receptor, putative	0.0076	0.2454	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0076	0.2454	0.22
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0158	0.6118	0.5987
Echinococcus granulosus	protein kinase c iota type	0.0053	0.1415	0.1126
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0102	0.3624	0.5
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0076	0.2454	0.22
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Echinococcus multilocularis	protein kinase c epsilon type	0.0053	0.1415	0.1126
Echinococcus multilocularis	serine threonine protein kinase	0.0053	0.1415	0.1126
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0076	0.2454	0.22
Echinococcus multilocularis	protein kinase c iota type	0.0053	0.1415	0.1126
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0053	0.1415	0.1126
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0076	0.2454	0.22
Echinococcus granulosus	serine threonine protein kinase nrc	0.0102	0.3624	0.341
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0053	0.1415	0.1126
Echinococcus granulosus	protein kinase C gamma type	0.0053	0.1415	0.1126
Trypanosoma cruzi	Protein kinase B	0.0107	0.3818	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0076	0.2454	0.22
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.1415	0.0107
Trypanosoma cruzi	extracellular receptor, putative	0.0076	0.2454	0.6429
Echinococcus multilocularis	voltage dependent calcium channel	0.0098	0.3445	0.3224
Echinococcus granulosus	serine:threonine protein kinase N2	0.0053	0.1415	0.1126
Echinococcus granulosus	glutamate receptor 2	0.0076	0.2454	0.22
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Echinococcus multilocularis	voltage dependent calcium channel	0.0098	0.3445	0.3224
Echinococcus granulosus	Protein kinase C brain isozyme	0.0053	0.1415	0.1126
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0107	0.3818	0.5109
Schistosoma mansoni	metabotropic glutamate receptor	0.0076	0.2454	0.22
Brugia malayi	Hr1 repeat family protein	0.0053	0.1415	0.1126
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0076	0.2454	0.22
Schistosoma mansoni	serine/threonine-protein kinase	0.0107	0.3818	0.361
Brugia malayi	hypothetical protein	0.0076	0.2454	0.22
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Echinococcus multilocularis	glutamate receptor 2	0.0076	0.2454	0.22
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0076	0.2454	0.22
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0098	0.3445	0.3224
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0098	0.3445	0.3224
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0245	1	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0245	1	1
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0217	0.8739	0.8696
Trichomonas vaginalis	AGC family protein kinase	0.0057	0.1609	0.0514
Schistosoma mansoni	atypical protein kinase C	0.0053	0.1415	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Mycobacterium ulcerans	adenylylate/guanylate cyclase	0.0161	0.6234	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0053	0.1415	0.1126
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0053	0.1415	0.1126
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Brugia malayi	metabotropic glutamate receptor type 2	0.0076	0.2454	0.22
Brugia malayi	Guanylyl cyclase protein 23	0.0104	0.3716	0.3504
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0245	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0101	0.3574	0.3357
Echinococcus granulosus	voltage dependent calcium channel	0.0098	0.3445	0.3224
Echinococcus granulosus	glutamate receptor 2	0.0076	0.2454	0.22
Echinococcus multilocularis	nmda type glutamate receptor	0.0076	0.2454	0.22
Schistosoma mansoni	serine/threonine-protein kinase	0.0107	0.3818	0.361
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0098	0.3445	0.3224
Entamoeba histolytica	protein kinase 2, putative	0.0102	0.3624	0.4697
Entamoeba histolytica	protein kinase, putative	0.0154	0.5924	0.9589
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0076	0.2454	0.22
Onchocerca volvulus		0.0104	0.3716	0.1672
Schistosoma mansoni	protein kinase	0.0245	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0158	0.6118	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0076	0.2454	0.22
Schistosoma mansoni	serine/threonine kinase	0.0053	0.1415	0.1126
Brugia malayi	Protein kinase domain containing protein	0.0053	0.1415	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Echinococcus multilocularis	nervana 2	0.0101	0.3574	0.3357
Trichomonas vaginalis	AGC family protein kinase	0.0158	0.6118	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0107	0.3818	0.361
Echinococcus granulosus	NDR protein kinase	0.0053	0.1415	0.1126
Entamoeba histolytica	protein kinase, putative	0.0158	0.6118	1
Toxoplasma gondii	AGC kinase	0.0154	0.5924	0.5
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0042	0.0922	0.0617
Echinococcus granulosus	nervana 2	0.0101	0.3574	0.3357
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0076	0.2454	0.22
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0053	0.1415	0.1126
Brugia malayi	protein kinase C II.	0.0053	0.1415	0.1126
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0245	1	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0053	0.1415	0.1126
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0053	0.1415	0.1126
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0053	0.1415	0.1126
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0098	0.3445	0.3224
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0053	0.1415	0.1126
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0098	0.3445	0.3224
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0098	0.3445	0.3224
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0098	0.3445	0.3224
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0098	0.3445	0.3224
Trichomonas vaginalis	AGC family protein kinase	0.0053	0.1415	0.0107
Entamoeba histolytica	protein kinase, putative	0.0158	0.6118	1
Echinococcus granulosus	Glutaredoxin protein 5	0.0101	0.3574	0.3357
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0101	0.3574	0.3357
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0098	0.3445	0.3224
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0154	0.5924	0.5787
Echinococcus granulosus	receptor type guanylyl cyclase	0.0245	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0098	0.3445	0.3224
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0102	0.3624	0.341
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0053	0.1415	0.1126
Brugia malayi	p70 ribosomal S6 kinase beta	0.0154	0.5924	0.5787
Brugia malayi	Protein kinase domain containing protein	0.0158	0.6118	0.5987
Schistosoma mansoni	voltage-gated cation channel	0.0098	0.3445	0.3224
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0102	0.3624	0.341
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.006	0.1729	0.2826
Echinococcus multilocularis	glutamate receptor 2	0.0076	0.2454	0.22
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.006	0.1729	0.4528
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0107	0.3818	0.5109
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0102	0.3624	0.5
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2454	0.22
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0076	0.2454	0.22
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0053	0.1415	0.1126
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Loa Loa (eye worm)	glutamate receptor	0.0076	0.2454	0.22
Echinococcus granulosus	tyrosine kinase	0.0085	0.283	0.2589
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1415	0.1126
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0053	0.1415	0.1126
Entamoeba histolytica	hypothetical protein	0.0076	0.2454	0.221
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0104	0.3716	0.3504

Activities

Activity type	Activity value	Assay description	Source	Reference
Reduction (functional)	= -11 %	Antiinflammatory activity was assessed by the ability to improve the adjuvant induced arthritis in right primary lesion in rats at oral doses, 33 mg/kg (volume change in the injected paw measured from day 0 to day 8)	ChEMBL.	3114493
Reduction (functional)	ND 0 %	Tested for effect on the production of cyclooxygenase(COX) metabolite, PGF2-alpha (prostaglandin F2-alpha) of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration; ND = Not Done	ChEMBL.	3114493
Reduction (functional)	ND 0 %	Tested for effect on the production of cyclooxygenase(COX) metabolite, PGE-2 (prostaglandin E2) of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration; ND = Not Done	ChEMBL.	3114493
Reduction (functional)	ND 0 %	Tested for effect on the production of cyclooxygenase(COX) metabolite, TXB2 of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration; ND = Not Done	ChEMBL.	3114493
Reduction (functional)	ND 0 %	Tested for effect on the production of Lipoxygenase(LO) metabolite, 5-HETE in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration; ND = Not Done	ChEMBL.	3114493
Reduction (functional)	ND 0 %	Tested for effect on the production of Lipoxygenase(LO) metabolite, 5,12-diHETE in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration; ND = Not Done	ChEMBL.	3114493
Reduction (functional)	= 16 %	Ability to improve the adjuvant induced arthritis in right secondary lesion in ratsat oral doses, 33 mg/kg	ChEMBL.	3114493
Reduction (functional)	= 42 %	Antiinflammatory activity was assessed by the ability to improve the adjuvant induced arthritis in left secondary lesion in rats at oral doses, 33 mg/kg (volume change in the injected paw measured from day 9 to day 18)	ChEMBL.	3114493
Reduction (functional)	= 42 %	Antiinflammatory activity was assessed improvement of adjuvant induced arthritis in rats, determined by joint mobility of the paw	ChEMBL.	3114493

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: CHEMBL297604

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 64254