TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.474 | Formula: C21H21N3O5S
H donors: 0 H acceptors: 2 LogP: 3.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCN(C(=O)c1ccc2c(c1)OCCO2)c1sc2c(n1)cc1c(c2)OCO1)C
InChi: 1S/C21H21N3O5S/c1-23(2)5-6-24(20(25)13-3-4-15-16(9-13)27-8-7-26-15)21-22-14-10-17-18(29-12-28-17)11-19(14)30-21/h3-4,9-11H,5-8,12H2,1-2H3
InChiKey: MIJOLGMGKDTMDX-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	0.0142	0.1897	0.1832
Schistosoma mansoni	nuclear receptor nhr-48	0.0067	0.0859	0.0859
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0142	0.1897	0.1897
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0142	0.1897	0.1856
Brugia malayi	nuclear hormone receptor	0.0142	0.1897	0.1834
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0142	0.1897	0.1832
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0729	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0067	0.0859	0.0787
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0142	0.1897	0.1834
Schistosoma mansoni	RAR-like nuclear receptor	0.0142	0.1897	0.1897
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0067	0.0859	0.0467
Echinococcus granulosus	thyroid hormone receptor alpha	0.0067	0.0859	0.0812
Echinococcus granulosus	ecdysone induced protein 78C	0.0142	0.1897	0.1856
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0142	0.1897	0.1856
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0142	0.1897	0.1856
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0142	0.1897	0.1897
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0142	0.1897	0.1834
Onchocerca volvulus	Bile acid receptor homolog	0.0142	0.1897	0.155
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0142	0.1897	0.1834
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0142	0.1897	0.155
Brugia malayi	nuclear receptor NHR-88	0.0142	0.1897	0.1834
Brugia malayi	nuclear receptor RXR	0.0075	0.097	0.0899
Schistosoma mansoni	nuclear hormone receptor	0.0067	0.0859	0.0859
Schistosoma mansoni	nuclear receptor	0.0067	0.0859	0.0859
Brugia malayi	nuclear receptor RXR	0.0067	0.0859	0.0787
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.6756	0.674
Brugia malayi	Nuclear hormone receptor-like 1	0.0075	0.097	0.0899
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0067	0.0859	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0075	0.097	0.0924
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0116	0.1533	0.1533
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0075	0.097	0.097
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0067	0.0859	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0075	0.097	0.0897
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0142	0.1897	0.1856
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0142	0.1897	0.1834
Schistosoma mansoni	cpg binding protein	0.0035	0.041	0.041
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Brugia malayi	ecdysteroid receptor	0.0142	0.1897	0.1834
Loa Loa (eye worm)	leucyl aminopeptidase	0.0116	0.1533	0.1466
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0142	0.1897	0.1856
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0116	0.1533	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0142	0.1897	0.1832
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1533	0.1466
Loa Loa (eye worm)	hypothetical protein	0.0075	0.097	0.0897
Echinococcus granulosus	FTZ F1 alpha	0.0142	0.1897	0.1856
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0142	0.1897	0.1897
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0142	0.1897	0.1832
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0116	0.1533	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0729	1	1
Brugia malayi	FXNA	0.0116	0.1533	0.1467
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0142	0.1897	0.1832
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0067	0.0859	0.0812
Brugia malayi	hypothetical protein	0.0067	0.0859	0.0787
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0142	0.1897	0.1834
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0142	0.1897	0.1834
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0116	0.1533	0.1491
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1533	0.1466
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0729	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0142	0.1897	0.1832
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0142	0.1897	0.1856
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Brugia malayi	Steroid receptor seven-up type 2	0.0142	0.1897	0.1834
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0116	0.1533	0.5
Brugia malayi	tailless protein	0.0067	0.0859	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0075	0.097	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0075	0.097	0.0897
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0067	0.0859	0.0812
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0067	0.0859	0.0812
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0729	1	1
Onchocerca volvulus		0.0142	0.1897	0.155
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0729	1	1
Schistosoma mansoni	hypothetical protein	0.0494	0.6756	0.6756
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0075	0.097	0.097
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0075	0.097	0.0897
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.041	0.0334
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0116	0.1533	0.1533
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0142	0.1897	0.1856
Echinococcus granulosus	cpg binding protein	0.0037	0.0438	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0067	0.0859	0.0812
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0142	0.1897	0.1856
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	0.0859	0.0812
Schistosoma mansoni	nuclear hormone receptor	0.0142	0.1897	0.1897
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0142	0.1897	0.1897
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0142	0.1897	0.1897
Brugia malayi	nuclear receptor NHR-67	0.0067	0.0859	0.0787
Brugia malayi	hypothetical protein	0.0067	0.0859	0.0787
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0142	0.1897	0.1856
Echinococcus multilocularis	ecdysone induced protein 78C	0.0142	0.1897	0.1856
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0116	0.1533	0.5
Brugia malayi	nuclear hormone receptor	0.0067	0.0859	0.0787
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0142	0.1897	0.1856
Onchocerca volvulus		0.0067	0.0859	0.0467
Loa Loa (eye worm)	nuclear hormone receptor	0.0067	0.0859	0.0785
Schistosoma mansoni	thyroid hormone receptor	0.0142	0.1897	0.1897
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0142	0.1897	0.1834
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1533	1
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0116	0.1533	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0142	0.1897	0.1832
Brugia malayi	orphan nuclear receptor NR2E1	0.0067	0.0859	0.0787
Brugia malayi	hypothetical protein	0.0075	0.097	0.0899
Brugia malayi	ecdysone receptor	0.0067	0.0859	0.0787
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0075	0.097	0.0897
Brugia malayi	conserved hypotetical protein	0.0067	0.0859	0.0787
Toxoplasma gondii	peptidase, M28 family protein	0.0116	0.1533	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0948	0.0948
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.008	0.0029
Schistosoma mansoni	nuclear hormone receptor	0.0067	0.0859	0.0859
Schistosoma mansoni	nicalin (M28 family)	0.0116	0.1533	0.1533
Onchocerca volvulus	Fxna peptidase homolog	0.0116	0.1533	0.1171
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0142	0.1897	0.1856
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0067	0.0859	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Brugia malayi	hypothetical protein	0.0075	0.097	0.0899
Schistosoma mansoni	cpg binding protein	0.0037	0.0438	0.0438
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1533	0.1466
Onchocerca volvulus	Fxna peptidase homolog	0.0116	0.1533	0.1171
Onchocerca volvulus	Protein ultraspiracle homolog	0.0142	0.1897	0.155
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0142	0.1897	0.1832
Leishmania major	hypothetical protein, conserved	0.0116	0.1533	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1533	1
Leishmania major	glutaminyl cyclase, putative	0.0116	0.1533	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.008	0.0029
Schistosoma mansoni	zinc finger protein	0.0067	0.0859	0.0859
Brugia malayi	Nuclear hormone receptor-like 1	0.0075	0.097	0.0899
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0116	0.1533	0.1533
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0142	0.1897	0.1897
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1533	0.1466
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0142	0.1897	0.1897
Onchocerca volvulus		0.0116	0.1533	0.1171
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0142	0.1897	0.1856
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0142	0.1897	0.1834
Brugia malayi	nuclear hormone receptor family member odr-7	0.0067	0.0859	0.0787
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0067	0.0859	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Brugia malayi	steroid hormone receptor	0.0142	0.1897	0.1834
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0067	0.0859	0.0859
Schistosoma mansoni	cpg binding protein	0.0037	0.0438	0.0438
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0067	0.0859	0.0787
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0116	0.1533	0.1491
Toxoplasma gondii	hypothetical protein	0.0116	0.1533	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Echinococcus multilocularis	nuclear receptor nhr 48	0.0067	0.0859	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0142	0.1897	0.1834
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0075	0.097	0.0924
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	0.0859	0.0812
Brugia malayi	Nuclear hormone receptor-like 1	0.0142	0.1897	0.1834
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Loa Loa (eye worm)	DR-78	0.0067	0.0859	0.0785
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.1533	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0142	0.1897	0.1856
Onchocerca volvulus	Fxna peptidase homolog	0.0116	0.1533	0.1171
Brugia malayi	CXXC zinc finger family protein	0.0035	0.041	0.0335
Schistosoma mansoni	retinoic acid receptor RXR	0.0142	0.1897	0.1897
Echinococcus granulosus	nuclear receptor nhr 48	0.0067	0.0859	0.0812
Brugia malayi	nicalin	0.0116	0.1533	0.1467
Brugia malayi	photoreceptor-specific nuclear receptor	0.0142	0.1897	0.1834
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0142	0.1897	0.1834
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0067	0.0859	0.0785
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0142	0.1897	0.1856
Onchocerca volvulus		0.0067	0.0859	0.0467
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1897	0.1832
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0142	0.1897	0.1834
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0142	0.1897	0.1834
Brugia malayi	leucyl aminopeptidase	0.0116	0.1533	0.1467
Brugia malayi	Nuclear hormone receptor E75	0.0067	0.0859	0.0787
Mycobacterium tuberculosis	Conserved protein	0.0116	0.1533	0.5
Brugia malayi	nuclear receptor NHR-88	0.0067	0.0859	0.0787
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0142	0.1897	0.1832
Brugia malayi	Nuclear hormone receptor E75	0.0067	0.0859	0.0787
Schistosoma mansoni	nuclear receptor	0.0067	0.0859	0.0859
Echinococcus multilocularis	FTZ F1 alpha	0.0142	0.1897	0.1856
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.6756	0.674
Mycobacterium ulcerans	hypothetical protein	0.0116	0.1533	0.5
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0116	0.1533	0.1491
Schistosoma mansoni	thyroid hormone receptor	0.0142	0.1897	0.1897
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0067	0.0859	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0859	0.0785
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0116	0.1533	0.5
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0116	0.1533	0.1491
Trypanosoma brucei	glutaminyl cyclase, putative	0.0116	0.1533	0.5
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0067	0.0859	0.0812
Schistosoma mansoni	coup transcription factor	0.0142	0.1897	0.1897
Echinococcus multilocularis	cpg binding protein	0.0037	0.0438	0.0389
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0142	0.1897	0.1834

Activities

No activities found for this compound.

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: CHEMBL1623076

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 1472517