TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 689.775 | Formula: C36H39N3O9S
H donors: 6 H acceptors: 8 LogP: 8.79 Rotable bonds: 13
Rule of 5 violations (Lipinski): 3
SMILES: CCCCCCCCC/N=C(/N/N=C/c1cc2CCc3c(c2c(c1C(=O)O)O)c(O)c1c(c3OC)C(=O)c2c(C1=O)cc(c(c2O)C)O)\S
InChi: 1S/C36H39N3O9S/c1-4-5-6-7-8-9-10-13-37-36(49)39-38-16-19-14-18-11-12-20-25(23(18)31(43)24(19)35(46)47)32(44)27-28(34(20)48-3)33(45)26-21(30(27)42)15-22(40)17(2)29(26)41/h14-16,40-41,43-44H,4-13H2,1-3H3,(H,46,47)(H2,37,39,49)/b38-16+
InChiKey: KLHYWSXORWLCMP-AIMOZCANSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	steroid sulfatase (microsomal), isozyme S	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_130476	All targets in OG5_130476

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium ulcerans	arylsulfatase AtsB	steroid sulfatase (microsomal), isozyme S	583 aa	470 aa	23.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0241	0.3624	1
Schistosoma mansoni	nuclear receptor	0.0114	0.0621	0.0862
Echinococcus multilocularis	ecdysone induced protein 78C	0.0241	0.3624	1
Brugia malayi	nuclear receptor NHR-67	0.0114	0.0621	0.049
Brugia malayi	hypothetical protein	0.0128	0.0943	0.1046
Brugia malayi	hypothetical protein	0.0114	0.0621	0.049
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Brugia malayi	orphan nuclear receptor NR2E1	0.0114	0.0621	0.049
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0943	0.2602
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0241	0.3624	1
Loa Loa (eye worm)	steroid hormone receptor	0.0241	0.3624	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor E75	0.0114	0.0621	0.049
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0241	0.3624	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor E75	0.0114	0.0621	0.049
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0241	0.3624	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0241	0.3624	0.5685
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0128	0.0943	0.1071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0241	0.3624	1
Schistosoma mansoni	nuclear hormone receptor	0.0114	0.0621	0.0862
Schistosoma mansoni	thyroid hormone receptor	0.0241	0.3624	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0241	0.3624	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0338	0.0933
Brugia malayi	nuclear receptor RXR	0.0128	0.0943	0.1046
Brugia malayi	Nuclear hormone receptor-like 1	0.0241	0.3624	0.5685
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0128	0.0943	0.184
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0241	0.3624	0.5685
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0241	0.3624	0.5685
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Brugia malayi	conserved hypotetical protein	0.0114	0.0621	0.049
Onchocerca volvulus		0.0114	0.0621	0.0862
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0241	0.3624	0.5685
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0241	0.3624	1
Schistosoma mansoni	nuclear hormone receptor	0.0241	0.3624	1
Echinococcus granulosus	geminin	0.0171	0.1975	0.4509
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0241	0.3624	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Echinococcus granulosus	ecdysone induced protein 78C	0.0241	0.3624	1
Echinococcus multilocularis	geminin	0.0171	0.1975	0.4509
Schistosoma mansoni	hypothetical protein	0.0171	0.1975	0.4982
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0241	0.3624	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0241	0.3624	1
Brugia malayi	tailless protein	0.0114	0.0621	0.049
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0241	0.3624	0.5685
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0114	0.0621	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0241	0.3624	0.5685
Brugia malayi	nuclear receptor NHR-88	0.0114	0.0621	0.049
Brugia malayi	ecdysteroid receptor	0.0241	0.3624	0.5685
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Onchocerca volvulus	Bile acid receptor homolog	0.0241	0.3624	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0943	0.2602
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Brugia malayi	Nuclear hormone receptor-like 1	0.0128	0.0943	0.1046
Brugia malayi	nuclear hormone receptor	0.0114	0.0621	0.049
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0241	0.3624	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0114	0.0621	0.0862
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0241	0.3624	0.5685
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0943	0.2602
Brugia malayi	nuclear hormone receptor	0.0241	0.3624	0.5685
Loa Loa (eye worm)	nuclear hormone receptor	0.0114	0.0621	0.1714
Schistosoma mansoni	thyroid hormone receptor	0.0241	0.3624	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0114	0.0621	0.049
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0128	0.0943	0.1046
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0241	0.3624	0.5685
Brugia malayi	hypothetical protein	0.0128	0.0943	0.1046
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0338	0.0933
Brugia malayi	ecdysone receptor	0.0114	0.0621	0.049
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0241	0.3624	1
Schistosoma mansoni	nuclear receptor	0.0114	0.0621	0.0862
Brugia malayi	steroid hormone receptor	0.0241	0.3624	0.5685
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0114	0.0621	0.0862
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0114	0.0621	0.1714
Brugia malayi	hypothetical protein	0.0347	0.6118	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0114	0.0621	0.049
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0114	0.0621	0.1714
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0241	0.3624	1
Loa Loa (eye worm)	DR-78	0.0114	0.0621	0.1714
Schistosoma mansoni	RAR-like nuclear receptor	0.0241	0.3624	1
Brugia malayi	nuclear receptor NHR-88	0.0241	0.3624	0.5685
Onchocerca volvulus		0.0114	0.0621	0.0862
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0128	0.0943	0.184
Schistosoma mansoni	coup transcription factor	0.0241	0.3624	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0128	0.0943	0.1071
Echinococcus granulosus	FTZ F1 alpha	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0241	0.3624	0.5685
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0241	0.3624	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0241	0.3624	0.5685
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0241	0.3624	1
Onchocerca volvulus		0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0241	0.3624	0.5685
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0114	0.0621	0.0862
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0241	0.3624	0.5685
Loa Loa (eye worm)	hypothetical protein	0.0241	0.3624	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1402	0.3868
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Schistosoma mansoni	zinc finger protein	0.0114	0.0621	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0943	0.2602
Schistosoma mansoni	hypothetical protein	0.0171	0.1975	0.4982
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0241	0.3624	0.5685
Schistosoma mansoni	retinoic acid receptor RXR	0.0241	0.3624	1
Brugia malayi	nuclear receptor RXR	0.0114	0.0621	0.049
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0621	0.1714
Echinococcus multilocularis	FTZ F1 alpha	0.0241	0.3624	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0241	0.3624	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0241	0.3624	0.5685
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0114	0.0621	0.049
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0128	0.0943	0.2602
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0241	0.3624	1
Brugia malayi	Steroid receptor seven-up type 2	0.0241	0.3624	0.5685
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0943	0.2602
Schistosoma mansoni	nuclear receptor nhr-48	0.0114	0.0621	0.0862
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0241	0.3624	1
Schistosoma mansoni	nuclear hormone receptor	0.0114	0.0621	0.0862
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0241	0.3624	1
Brugia malayi	hypothetical protein	0.0114	0.0621	0.049

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19 uM	Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)	ChEMBL.	11992772
IC50 (binding)	= 19 uM	Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)	ChEMBL.	11992772

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

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 35679