TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.419 | Formula: C17H21NO2S
H donors: 0 H acceptors: 1 LogP: 3.92 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)/C=C/c1ccc2c(c1SCC)cc(n2C)C
InChi: 1S/C17H21NO2S/c1-5-20-16(19)10-8-13-7-9-15-14(17(13)21-6-2)11-12(3)18(15)4/h7-11H,5-6H2,1-4H3/b10-8+
InChiKey: ORGCQGTWLHUHNB-CSKARUKUSA-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
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0269	0.0704
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0169	0.0704	0.201
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0169	0.0704	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0191	0.0838	0.2458
Schistosoma mansoni	coup transcription factor	0.0093	0.023	0.1037
Onchocerca volvulus		0.0229	0.1077	0.2945
Plasmodium falciparum	protein farnesyltransferase subunit alpha	0.0191	0.0838	1
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0169	0.0704	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0093	0.023	0.1037
Plasmodium vivax	acyl-CoA synthetase, putative	0.0075	0.0118	0.0252
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0169	0.0704	0.201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0093	0.023	0.0543
Trichomonas vaginalis	set domain proteins, putative	0.0555	0.3105	1
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0169	0.0704	1
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0274	0.1355	0.4178
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0169	0.0704	0.201
Echinococcus multilocularis	geranylgeranyl transferase type I beta subunit	0.0274	0.1355	1
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0191	0.0838	0.2458
Echinococcus multilocularis	ecdysone induced protein 78C	0.0093	0.023	0.1037
Mycobacterium ulcerans	hypothetical protein	0.0131	0.0468	0.0354
Plasmodium vivax	SET domain protein, putative	0.0101	0.0279	0.2434
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0093	0.023	0.1037
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0099	0.0269	0.1345
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0093	0.023	0.1037
Brugia malayi	photoreceptor-specific nuclear receptor	0.0093	0.023	0.0543
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0093	0.023	0.1037
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0169	0.0704	0.8179
Echinococcus granulosus	L aminoadipate semialdehyde	0.0099	0.0269	0.0344
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0093	0.023	0.0543
Trichomonas vaginalis	protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative	0.0141	0.053	0.1433
Onchocerca volvulus		0.0555	0.3105	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0093	0.023	0.0543
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0093	0.023	0.1037
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0099	0.0269	0.1345
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0093	0.023	0.0543
Schistosoma mansoni	nuclear hormone receptor	0.0093	0.023	0.1037
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0101	0.0279	0.1432
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0101	0.0279	0.1432
Entamoeba histolytica	protein farnesyltransferase alpha subunit, putative	0.0191	0.0838	0.5883
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0274	0.1355	0.5234
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0447	0.1448
Brugia malayi	Pre-SET motif family protein	0.0101	0.0279	0.0749
Brugia malayi	Nuclear hormone receptor-like 1	0.0093	0.023	0.0543
Brugia malayi	Protein prenyltransferase alpha subunit repeat containing protein	0.0191	0.0838	0.3079
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.0075	0.0118	0.0308
Plasmodium vivax	prenyltransferase alpha subunit, putative	0.0191	0.0838	1
Schistosoma mansoni	thyroid hormone receptor	0.0093	0.023	0.1037
Plasmodium falciparum	acyl-CoA synthetase	0.0075	0.0118	0.0252
Schistosoma mansoni	RAR-like nuclear receptor	0.0093	0.023	0.1037
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0097	0.0256	0.0235
Loa Loa (eye worm)	steroid hormone receptor	0.0093	0.023	0.0543
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0093	0.023	0.1037
Echinococcus granulosus	protein farnesyltransferase alpha subunit	0.0191	0.0838	0.5407
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0093	0.023	0.1037
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0169	0.0704	0.4211
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0093	0.023	0.0543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0093	0.023	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.0274	0.1355	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.1607	0.9658	1
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0075	0.0119	0.0081
Brugia malayi	ecdysteroid receptor	0.0093	0.023	0.0543
Entamoeba histolytica	geranylgeranyl transferase beta subunit	0.0274	0.1355	1
Brugia malayi	steroid hormone receptor	0.0093	0.023	0.0543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0093	0.023	0.0543
Schistosoma mansoni	geranylgeranyl transferase type I beta subunit	0.0274	0.1355	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0093	0.023	0.0543
Giardia lamblia	Prenyltransferase	0.0169	0.0704	0.8179
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0093	0.023	0.1037
Plasmodium vivax	conserved Plasmodium protein, unknown function	0.0097	0.0254	0.209
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0229	0.1077	0.7781
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0838	0.3079
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0099	0.0269	0.0704
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0093	0.023	0.0543
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.0169	0.0704	0.4812
Brugia malayi	nuclear receptor NHR-88	0.0093	0.023	0.0543
Trichomonas vaginalis	protein farnesyltransferase alpha subunit, putative	0.0191	0.0838	0.2458
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0093	0.023	0.1037
Echinococcus granulosus	histone lysine methyltransferase setb	0.0101	0.0279	0.0441
Echinococcus multilocularis	FTZ F1 alpha	0.0093	0.023	0.1037
Brugia malayi	SET domain containing protein	0.0132	0.047	0.1545
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0093	0.023	0.0543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0093	0.023	0.0543
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0131	0.0468	0.1537
Brugia malayi	Steroid receptor seven-up type 2	0.0093	0.023	0.0543
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0169	0.0704	0.201
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0093	0.023	0.0543
Brugia malayi	nuclear hormone receptor	0.0093	0.023	0.0543
Loa Loa (eye worm)	ILVBL protein	0.008	0.0145	0.0191
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0093	0.023	0.1037
Schistosoma mansoni	retinoic acid receptor RXR	0.0093	0.023	0.1037
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0101	0.0279	0.1432
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0093	0.023	0.0543
Toxoplasma gondii	hypothetical protein	0.0141	0.053	0.7126
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0169	0.0704	0.201
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0093	0.023	0.0543
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0093	0.023	0.0543
Leishmania major	farnesyltransferase beta subunit	0.0169	0.0704	1
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0131	0.0468	0.0485
Schistosoma mansoni	thyroid hormone receptor	0.0093	0.023	0.1037
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0093	0.023	0.0543
Giardia lamblia	Rab geranylgeranyltransferase	0.0191	0.0838	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0457	0.2499	1
Loa Loa (eye worm)	prenyltransferase alpha subunit repeat containing protein	0.0191	0.0838	0.3079
Brugia malayi	Pre-SET motif family protein	0.0457	0.2499	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0407	0.128
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0101	0.0279	0.1432
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0093	0.023	0.1037
Onchocerca volvulus		0.0099	0.0269	0.0135
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0101	0.0279	0.2976
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0279	0.0749
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0093	0.023	0.1037
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0093	0.023	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0093	0.023	0.0543
Schistosoma mansoni	protein farnesyltransferase alpha subunit	0.0191	0.0838	0.5883
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0169	0.0704	0.4812
Echinococcus multilocularis	protein farnesyltransferase alpha subunit	0.0191	0.0838	0.5883
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0169	0.0704	0.8179
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0093	0.023	0.0543
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0093	0.023	0.1037
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.1662	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0101	0.0279	0.1432
Mycobacterium tuberculosis	Halimadienyl diphosphate synthase	0.0072	0.01	0.0103
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0093	0.023	0.1037
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0093	0.023	0.0543
Schistosoma mansoni	acetolactate synthase	0.0112	0.0349	0.1988
Schistosoma mansoni	acetolactate synthase	0.0112	0.0349	0.1988
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0131	0.0468	0.0485
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0274	0.1355	0.5234
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0169	0.0704	0.201
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0169	0.0704	0.4812
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0169	0.0704	1
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0169	0.0704	0.2518
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0131	0.0468	0.0354
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0131	0.0468	0.0354
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0093	0.023	0.0543
Echinococcus granulosus	geranylgeranyl transferase type I beta subunit	0.0274	0.1355	1
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0169	0.0704	0.2518

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 16 uM	Cytotoxicity of the compound against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM	ChEMBL.	15837311
IC50 (functional)	= 16 uM	Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4-16 uM	ChEMBL.	15837311
IC50 (functional)	= 16 uM	Cytotoxicity of the compound against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM	ChEMBL.	15837311
IC50 (functional)	= 16 uM	Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4-16 uM	ChEMBL.	15837311

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15837311

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

No external resources registered for this compound

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 341863