TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.419 | Formula: C17H21NO3S
H donors: 0 H acceptors: 2 LogP: 3.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C(=CC=C(C(=O)c1ccccc1)SC)N(C)C
InChi: 1S/C17H21NO3S/c1-5-21-17(20)14(18(2)3)11-12-15(22-4)16(19)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3
InChiKey: RSJVBANROGGYRD-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

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
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0122	0.0122
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.3423	0.3423
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.3423	0.373
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.6896	0.7516
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0151	0.9175	0.9175
Echinococcus multilocularis	carbonic anhydrase	0.0071	0.4043	0.4043
Schistosoma mansoni	hypothetical protein	0.0071	0.4043	0.4043
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0692	0.0419
Schistosoma mansoni	carbonic anhydrase	0.0071	0.4043	0.4043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0151	0.9175	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0122	0.0122
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0122	0.0122
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3423	0.3423
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0122	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0122	0.0133
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0692	0.0754
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3423	0.3423
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0122	0.0122
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0122	0.0122
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0122	0.0122
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0122	0.0122
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0122	0.0122
Schistosoma mansoni	carbonic anhydrase-related	0.0071	0.4043	0.4043
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0692	0.0419
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0151	0.9175	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.6896	0.7516
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0692	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Toxoplasma gondii	hypothetical protein	0.0071	0.4043	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0692	0.0692
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0122	0.0133
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0122	0.0122
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0122	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0071	0.4043	0.4406
Trypanosoma brucei	carbonic anhydrase-like protein	0.0151	0.9175	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Echinococcus granulosus	dna polymerase eta	0.0019	0.0692	0.0692
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0692	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0122	0.0122
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0151	0.9175	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0122	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0122	0.0133
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0692	0.0692
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.3423	0.373
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0122	0.0133
Leishmania major	carbonic anhydrase-like protein	0.0151	0.9175	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.4043	0.4406
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0071	0.4043	0.4406
Echinococcus multilocularis	geminin	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.4043	0.4406
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0122	0.0133
Brugia malayi	steroid hormone receptor	0.001	0.0122	0.0133
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0122	0.0122
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3423	0.3423
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0122	0.0133
Echinococcus granulosus	tar DNA binding protein	0.0061	0.3423	0.3423
Brugia malayi	MH2 domain containing protein	0.0116	0.6896	0.7516
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3423	0.3423
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Loa Loa (eye worm)	carbonic anhydrase 3	0.0151	0.9175	1
Echinococcus granulosus	carbonic anhydrase	0.0071	0.4043	0.4043
Loa Loa (eye worm)	RNA binding protein	0.0061	0.3423	0.373
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0692	0.0419
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0122	0.0122
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0122	0.0133
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0122	0.0122
Echinococcus multilocularis	carbonic anhydrase	0.0071	0.4043	0.4043
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0071	0.4043	0.4406
Schistosoma mansoni	coup transcription factor	0.001	0.0122	0.0122
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0122	0.0122
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0151	0.9175	0.9175
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Schistosoma mansoni	hypothetical protein	0.0164	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0122	0.0133
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0692	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0122	0.0133
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.3423	0.373
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0122	0.0133
Brugia malayi	TAR-binding protein	0.0061	0.3423	0.373
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0122	0.0133
Brugia malayi	ecdysteroid receptor	0.001	0.0122	0.0133
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0122	0.0133
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0122	0.0122
Plasmodium falciparum	carbonic anhydrase	0.0071	0.4043	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0151	0.9175	1
Schistosoma mansoni	hypothetical protein	0.0164	1	1
Echinococcus granulosus	carbonic anhydrase	0.0071	0.4043	0.4043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0071	0.4043	0.4406
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0122	0.0122
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0692	0.0692
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0122	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0122	0.0133
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0122	0.0122
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0122	0.0133
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0122	0.0122
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0692	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0071	0.4043	0.4406
Echinococcus multilocularis	carbonic anhydrase II	0.0151	0.9175	0.9175
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0122	0.0133
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0692	0.0754
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0122	0.0122
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0122	0.0133
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0122	0.0133
Schistosoma mansoni	carbonic anhydrase-related	0.0071	0.4043	0.4043
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0692	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0122	0.0122
Trypanosoma brucei	unspecified product	0.0019	0.0692	0.0419
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0122	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0122	0.0122
Echinococcus granulosus	carbonic anhydrase	0.0071	0.4043	0.4043
Echinococcus multilocularis	carbonic anhydrase	0.0071	0.4043	0.4043
Onchocerca volvulus		0.001	0.0122	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0122	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0692	0.0754
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0122	0.0122
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0692	0.0692
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0122	0.0122
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0122	0.0133
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0071	0.4043	0.4406
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0122	0.0133
Loa Loa (eye worm)	hypothetical protein	0.001	0.0122	0.0133
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0692	0.0692
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0122	0.0122
Brugia malayi	RNA binding protein	0.0061	0.3423	0.373
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0151	0.9175	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0122	0.0122
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3423	0.3423
Brugia malayi	nuclear receptor NHR-88	0.001	0.0122	0.0133
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0692	0.0419
Schistosoma mansoni	carbonic anhydrase-related	0.0071	0.4043	0.4043
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0122	0.0122
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0071	0.4043	0.4406
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0122	0.0133
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0122	0.0122
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0692	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0122	0.0122
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0692	0.5
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0692	0.0692
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0692	0.0419
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0122	0.0133
Brugia malayi	nuclear hormone receptor	0.001	0.0122	0.0133
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0692	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0122	0.0122
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0122	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0692	0.0692
Echinococcus granulosus	carbonic anhydrase II	0.0151	0.9175	0.9175
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0692	0.0692
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0692	0.0754

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 50 uM	In vitro for prostaglandin G/H synthase inhibitory activity against rat basophil leukemia type 1 cell homogenates, by measuring the radioactivity of [14C]-PGD2	ChEMBL.	2213827
IC50 (binding)	> 50 uM	Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)	ChEMBL.	2213827
IC50 (binding)	> 50 uM	In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay	ChEMBL.	2213827
IC50 (binding)	> 50 uM	In vitro for prostaglandin G/H synthase inhibitory activity against rat basophil leukemia type 1 cell homogenates, by measuring the radioactivity of [14C]-PGD2	ChEMBL.	2213827
IC50 (binding)	> 50 uM	Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)	ChEMBL.	2213827
IC50 (binding)	> 50 uM	In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay	ChEMBL.	2213827

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: CHEMBL432054

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 154048