TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.862 | Formula: C17H19ClN2O3S
H donors: 2 H acceptors: 2 LogP: 5.24 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1sc(cc1NC(=O)Nc1cccc(c1)Cl)C(C)(C)C
InChi: 1S/C17H19ClN2O3S/c1-17(2,3)13-9-12(14(24-13)15(21)23-4)20-16(22)19-11-7-5-6-10(18)8-11/h5-9H,1-4H3,(H2,19,20,22)
InChiKey: SMCXBKOIWAKVBJ-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
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0147	0.0169
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0025	0.0688	0.07
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0012	0.0082	0.0094
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0025	0.0688	0.1075
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0025	0.0688	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0025	0.0688	0.1171
Entamoeba histolytica	recQ family helicase, putative	0.002	0.0441	1
Echinococcus granulosus	bloom syndrome protein	0.002	0.0441	0.0693
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.002	0.0441	0.0693
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0082	0.0129
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.0688	0.07
Loa Loa (eye worm)	nuclear hormone receptor	0.0012	0.0082	0.0094
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.086	0.1503
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.0688	0.07
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0025	0.0688	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0811	0.1409
Brugia malayi	photoreceptor-specific nuclear receptor	0.0025	0.0688	0.07
Loa Loa (eye worm)	RecQ helicase	0.002	0.0441	0.0505
Schistosoma mansoni	coup transcription factor	0.0025	0.0688	0.1075
Loa Loa (eye worm)	DR-78	0.0012	0.0082	0.0094
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0732	0.0839
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0025	0.0688	0.1171
Giardia lamblia	Sgs1 DNA helicase, putative	0.002	0.0441	0.5
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.0441	0.0415
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1617	0.2968
Brugia malayi	intermediate filament protein	0.0026	0.0732	0.0751
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.0688	0.07
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0441	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0232	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1617	0.2527
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0025	0.0688	0.1171
Loa Loa (eye worm)	hypothetical protein	0.002	0.0441	0.0505
Echinococcus granulosus	lamin	0.0026	0.0732	0.1256
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0012	0.0082	0.0094
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0013	0.0147	0.023
Onchocerca volvulus		0.0029	0.086	0.0784
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0441	0.513
Schistosoma mansoni	nuclear receptor	0.0012	0.0082	0.0129
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0025	0.0688	0.07
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0025	0.0688	0.07
Brugia malayi	Steroid receptor seven-up type 2	0.0025	0.0688	0.07
Brugia malayi	Pre-SET motif family protein	0.0029	0.086	0.0899
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0013	0.0147	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0013	0.0147	0.0169
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0025	0.0688	0.1075
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0125	0.5162	0.9821
Plasmodium vivax	SET domain protein, putative	0.0029	0.086	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0013	0.0147	0.0075
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.086	0.1343
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.086	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0441	0.513
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0025	0.0688	0.1075
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0025	0.0688	0.0959
Schistosoma mansoni	thyroid hormone receptor	0.0152	0.6401	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0025	0.0688	0.1171
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0732	0.0839
Brugia malayi	hypothetical protein	0.0013	0.0147	0.0075
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1617	0.2429
Loa Loa (eye worm)	hypothetical protein	0.001	0.00000000037083	0.00000000042476
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Schistosoma mansoni	zinc finger protein	0.0012	0.0082	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Schistosoma mansoni	nuclear receptor	0.0012	0.0082	0.0129
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1617	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Echinococcus multilocularis	lamin	0.0026	0.0732	0.1028
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0147	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0025	0.0688	0.0959
Brugia malayi	Pre-SET motif family protein	0.0204	0.873	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0441	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Onchocerca volvulus		0.0025	0.0688	0.0611
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0025	0.0688	0.07
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0025	0.0688	0.07
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0147	0.0169
Schistosoma mansoni	lamin	0.0026	0.0732	0.1144
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0111	0.4556	0.708
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0441	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.086	0.123
Schistosoma mansoni	thyroid hormone receptor	0.0152	0.6401	1
Onchocerca volvulus		0.0026	0.0732	0.0655
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1617	0.2527
Brugia malayi	ecdysteroid receptor	0.0025	0.0688	0.07
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.086	0.1343
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.002	0.0441	0.0567
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.002	0.0441	0.0567
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0116	0.0065
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0441	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0025	0.0688	0.0788
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0441	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0025	0.0688	0.0788
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0025	0.0688	0.0788
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0025	0.0688	0.0959
Echinococcus multilocularis	lamin dm0	0.0026	0.0732	0.1028
Schistosoma mansoni	hypothetical protein	0.0127	0.5254	0.8209
Echinococcus multilocularis	ecdysone induced protein 78C	0.0025	0.0688	0.0959
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.086	0.123
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0147	0.0169
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0441	0.0415
Brugia malayi	Nuclear hormone receptor-like 1	0.0013	0.0147	0.0075
Treponema pallidum	ATP-dependent DNA helicase	0.001	0.00000000037083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0147	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0025	0.0688	0.1075
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0025	0.0688	0.0788
Echinococcus multilocularis	musashi	0.0026	0.0732	0.1028
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0025	0.0688	0.07
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0025	0.0688	0.0788
Schistosoma mansoni	nuclear hormone receptor	0.0025	0.0688	0.1075
Echinococcus granulosus	intermediate filament protein	0.0026	0.0732	0.1256
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0025	0.0688	0.0959
Loa Loa (eye worm)	hypothetical protein	0.0026	0.071	0.0814
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0152	0.6401	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0125	0.5162	0.8064
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0025	0.0688	0.07
Brugia malayi	steroid hormone receptor	0.0025	0.0688	0.07
Echinococcus granulosus	lamin dm0	0.0026	0.0732	0.1256
Echinococcus multilocularis	bloom syndrome protein	0.002	0.0441	0.0567
Onchocerca volvulus		0.0026	0.0732	0.0655
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0179	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0025	0.0688	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Onchocerca volvulus	Protein ultraspiracle homolog	0.0025	0.0688	0.0611
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0013	0.0147	0.023
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0025	0.0688	0.07
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0025	0.0688	0.07
Schistosoma mansoni	DNA helicase recq5	0.002	0.0441	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0116	0.0133
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0025	0.0688	0.07
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0025	0.0688	0.0959
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.002	0.0441	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0094	0.0108
Brugia malayi	nuclear receptor NHR-88	0.0025	0.0688	0.07
Echinococcus multilocularis	FTZ F1 alpha	0.0025	0.0688	0.0959
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Schistosoma mansoni	RAR-like nuclear receptor	0.0025	0.0688	0.1075
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0082	0.0129
Brugia malayi	nuclear hormone receptor	0.0025	0.0688	0.07
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1617	0.1852
Brugia malayi	Nuclear hormone receptor-like 1	0.0025	0.0688	0.07
Schistosoma mansoni	nuclear receptor nhr-48	0.0012	0.0082	0.0129
Schistosoma mansoni	DNA helicase recq1	0.002	0.0441	0.0689
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0025	0.0688	0.0959
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0013	0.0147	0.0125
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0732	0.1144
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0179	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0094	0.0108
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0025	0.0688	0.1075
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0012	0.0082	0.0129
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1617	0.2968
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0127	0.5254	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1617	0.2527
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0025	0.0688	0.1171
Brugia malayi	nuclear receptor RXR	0.0013	0.0147	0.0075
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0732	0.0839
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0025	0.0688	0.1075
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0012	0.0082	0.0129
Echinococcus granulosus	ecdysone induced protein 78C	0.0025	0.0688	0.1171
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.873	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.002	0.0441	0.0693
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1617	0.1775
Brugia malayi	hypothetical protein	0.0013	0.0147	0.0075
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0441	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.086	0.1343
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0025	0.0688	0.1171
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0127	0.5254	0.8185
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0025	0.0688	0.0788
Onchocerca volvulus	Bile acid receptor homolog	0.0025	0.0688	0.0611
Schistosoma mansoni	lamin	0.0026	0.0732	0.1144
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0688	0.0788
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.086	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0029	0.086	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0082	0.0094
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0732	0.0751
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0025	0.0688	0.1075
Echinococcus granulosus	FTZ F1 alpha	0.0025	0.0688	0.1171
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0116	0.0053

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22000 nM	Inhibition of Raf-1	ChEMBL.	18947905
IC50 (binding)	= 22 uM	Inhibitory concentration against raf kinase.	ChEMBL.	11591521
IC50 (binding)	= 22 uM	Inhibitory concentration against raf kinase.	ChEMBL.	11591521

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: CHEMBL321312

Bibliographic References

2 literature references were 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 154645