TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.517 | Formula: C22H26N2O5S
H donors: 2 H acceptors: 3 LogP: 3.7 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1NC(=O)C(OC(=O)CSCC(=O)Nc1ccc(cc1C)C)C
InChi: 1S/C22H26N2O5S/c1-14-9-10-17(15(2)11-14)23-20(25)12-30-13-21(26)29-16(3)22(27)24-18-7-5-6-8-19(18)28-4/h5-11,16H,12-13H2,1-4H3,(H,23,25)(H,24,27)
InChiKey: NLDIKZQQXHZLJP-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)	matrixin family protein	0.0044	0.059	0.1323
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0031	0.0136	0.0305
Trypanosoma cruzi	small ubiquitin protein, putative	0.0055	0.0997	0.5
Schistosoma mansoni	hypothetical protein	0.0071	0.1572	0.2653
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0131	0.374	0.6945
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0059	0.1147	0.1929
Onchocerca volvulus	Matrix metalloproteinase homolog	0.004	0.0459	0.3019
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0059	0.1147	0.1929
Loa Loa (eye worm)	nuclear hormone receptor	0.0028	0.0015	0.0033
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0059	0.1147	0.1929
Schistosoma mansoni	thyroid hormone receptor	0.019	0.5883	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0059	0.1147	0.1929
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0059	0.1147	0.2549
Brugia malayi	Ubiquitin-like protein SMT3	0.0055	0.0997	0.2212
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0059	0.1147	0.1929
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0059	0.1147	0.2573
Echinococcus granulosus	Small ubiquitin modifier 2	0.0055	0.0997	0.1831
Entamoeba histolytica	acetyltransferase, GNAT family	0.0041	0.0474	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0059	0.1147	0.2549
Echinococcus granulosus	FTZ F1 alpha	0.0059	0.1147	0.211
Brugia malayi	nuclear hormone receptor	0.0059	0.1147	0.2549
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0059	0.1147	0.1929
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0066	0.1389	0.2561
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0059	0.1147	0.2549
Brugia malayi	photoreceptor-specific nuclear receptor	0.0059	0.1147	0.2549
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0059	0.1147	0.2573
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0997	0.0781
Loa Loa (eye worm)	steroid hormone receptor	0.0059	0.1147	0.2573
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0136	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Brugia malayi	acetyltransferase, GNAT family protein	0.0151	0.4457	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0235	0.0527
Schistosoma mansoni	retinoic acid receptor RXR	0.0059	0.1147	0.1929
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0059	0.1147	0.1929
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0031	0.0136	0.0207
Brugia malayi	bZIP transcription factor family protein	0.0087	0.2163	0.4837
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Echinococcus granulosus	lamin dm0	0.0028	0.0019	0.0007
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0136	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Echinococcus multilocularis	FTZ F1 alpha	0.0059	0.1147	0.1929
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0608	0.0382
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0031	0.0136	0.0207
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0019	0.0042
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0059	0.1147	0.2549
Schistosoma mansoni	hypothetical protein	0.0131	0.374	0.6348
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0059	0.1147	0.2549
Treponema pallidum	fructose-bisphosphate aldolase	0.0304	1	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0059	0.1147	0.1929
Echinococcus multilocularis	ubiquitin	0.0034	0.0235	0.0375
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0087	0.2163	0.3661
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0059	0.1147	0.2549
Giardia lamblia	Sentrin	0.0055	0.0997	0.0549
Brugia malayi	hypothetical protein	0.0031	0.0136	0.0273
Schistosoma mansoni	lamin	0.0028	0.0019	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0136	0.0305
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0028	0.0015	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Schistosoma mansoni	lamin	0.0028	0.0019	0.0006
Leishmania major	small ubiquitin protein, putative	0.0055	0.0997	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0059	0.1147	0.1929
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0608	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0059	0.1147	0.2549
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0059	0.1147	0.2549
Brugia malayi	ecdysteroid receptor	0.0059	0.1147	0.2549
Toxoplasma gondii	small ubiquitin family modifier, putative	0.0055	0.0997	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0136	0.0305
Schistosoma mansoni	RAR-like nuclear receptor	0.0059	0.1147	0.1929
Trypanosoma cruzi	small ubiquitin protein, putative	0.0055	0.0997	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.2077	0.466
Echinococcus granulosus	ubiquitin	0.0034	0.0235	0.041
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0131	0.374	0.6348
Brugia malayi	Steroid receptor seven-up type 2	0.0059	0.1147	0.2549
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Schistosoma mansoni	thyroid hormone receptor	0.019	0.5883	1
Onchocerca volvulus		0.0069	0.1485	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0059	0.1147	0.2573
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0059	0.1147	0.211
Onchocerca volvulus		0.0034	0.0235	0.1496
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0059	0.1147	0.211
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Echinococcus multilocularis	jun protein	0.0087	0.2163	0.3661
Echinococcus multilocularis	thyroid hormone receptor alpha	0.019	0.5883	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Loa Loa (eye worm)	SMO-1 protein	0.0055	0.0997	0.2238
Loa Loa (eye worm)	DR-78	0.0028	0.0015	0.0033
Onchocerca volvulus	Protein ultraspiracle homolog	0.0059	0.1147	0.7701
Onchocerca volvulus	Matrilysin homolog	0.004	0.0459	0.3019
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0136	0.0305
Brugia malayi	nuclear receptor NHR-88	0.0059	0.1147	0.2549
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0059	0.1147	0.2573
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0028	0.0015	0.0033
Echinococcus granulosus	intermediate filament protein	0.0028	0.0019	0.0007
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Echinococcus multilocularis	Small ubiquitin modifier 2	0.0055	0.0997	0.1674
Brugia malayi	nuclear receptor RXR	0.0031	0.0136	0.0273
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0059	0.1147	0.211
Onchocerca volvulus	Bile acid receptor homolog	0.0059	0.1147	0.7701
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	1	1
Brugia malayi	hypothetical protein	0.0069	0.1485	0.3309
Onchocerca volvulus		0.0028	0.0019	0.0025
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0151	0.4457	0.7569
Brugia malayi	hypothetical protein	0.0031	0.0136	0.0273
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0059	0.1147	0.1929
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0031	0.0136	0.0226
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Echinococcus multilocularis	musashi	0.0028	0.0019	0.0006
Echinococcus granulosus	geminin	0.0176	0.5379	1
Echinococcus granulosus	lamin	0.0028	0.0019	0.0007
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0136	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0059	0.1147	0.2549
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0148	0.4376	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0059	0.1147	0.1929
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0151	0.4457	0.7569
Loa Loa (eye worm)	matrixin family protein	0.004	0.0459	0.1029
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0059	0.1147	0.2549
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0059	0.1147	0.2573
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0059	0.1147	0.1929
Echinococcus multilocularis	geminin	0.0176	0.5379	0.9141
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0059	0.1147	0.211
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0066	0.1389	0.2341
Brugia malayi	steroid hormone receptor	0.0059	0.1147	0.2549
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0059	0.1147	0.7701
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0059	0.1147	0.211
Plasmodium falciparum	small ubiquitin-related modifier	0.0055	0.0997	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0019	0.0006
Entamoeba histolytica	ubiquitin like protein	0.0055	0.0997	0.0781
Echinococcus multilocularis	lamin dm0	0.0028	0.0019	0.0006
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0148	0.4376	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0148	0.4376	0.5
Plasmodium vivax	small ubiquitin-related modifier, putative	0.0055	0.0997	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Loa Loa (eye worm)	acetyltransferase	0.0151	0.4457	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0608	0.0382
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0059	0.1147	0.211
Brugia malayi	Matrixin family protein	0.0044	0.059	0.1294
Onchocerca volvulus		0.0028	0.0019	0.0025
Brugia malayi	hypothetical protein	0.0034	0.0235	0.0495
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0059	0.1147	0.1929
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0059	0.1147	0.2573
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0059	0.1147	0.211
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0019	0.0008
Schistosoma mansoni	hypothetical protein	0.0176	0.5379	0.9141
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0019	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0059	0.1147	0.2573
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0059	0.1147	0.2549
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0019	0.0042
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0059	0.1147	0.2549
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0059	0.1147	0.2549
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Echinococcus granulosus	jun protein	0.0087	0.2163	0.4005
Brugia malayi	intermediate filament protein	0.0028	0.0019	0.0008
Schistosoma mansoni	ubiquitin-like protein sumo/smt3-related	0.0055	0.0997	0.1674
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.4304	0.7996
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0059	0.1147	0.1929
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	1	1
Schistosoma mansoni	jun-related protein	0.0071	0.1572	0.2653
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0059	0.1147	0.1929
Schistosoma mansoni	hypothetical protein	0.0176	0.5379	0.9141
Echinococcus granulosus	ecdysone induced protein 78C	0.0059	0.1147	0.211
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Schistosoma mansoni	coup transcription factor	0.0059	0.1147	0.1929
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0033
Brugia malayi	Nuclear hormone receptor-like 1	0.0059	0.1147	0.2549
Trypanosoma brucei	small ubiquitin-related modifier	0.0055	0.0997	0.5
Echinococcus multilocularis	lamin	0.0028	0.0019	0.0006
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0043	0.0562	0.0932
Onchocerca volvulus		0.0059	0.1147	0.7701
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0136	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0136	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1147	0.2573
Giardia lamblia	Fructose-bisphosphate aldolase	0.0304	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0087	0.2163	0.4005

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	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: CHEMBL1904389

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 1537308