TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.616 | Formula: C28H31NO3S
H donors: 2 H acceptors: 3 LogP: 6.5 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2NS(=O)(=O)c1ccc2c(c1)cccc2)C
InChi: 1S/C28H31NO3S/c1-28-15-14-24-23-11-8-21(30)16-20(23)7-10-25(24)26(28)12-13-27(28)29-33(31,32)22-9-6-18-4-2-3-5-19(18)17-22/h2-6,8-9,11,16-17,24-27,29-30H,7,10,12-15H2,1H3/t24-,25-,26+,27+,28+/m1/s1
InChiKey: HSBNAZHPEGSABY-MASCHLQQSA-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
Entamoeba histolytica	hypothetical protein	0.0041	0.1055	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.1055	0.5
Echinococcus granulosus	neuroligin	0.0053	0.1417	0.147
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.01	0.011
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.1417	0.1564
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0053	0.1417	1
Echinococcus multilocularis	tar DNA binding protein	0.0072	0.1962	0.2079
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0315	0.9056	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0062	0.1666	0.5
Onchocerca volvulus		0.0053	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0166	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4155	0.4492
Trichomonas vaginalis	spcc417.12 protein, putative	0.0053	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.0315	0.9056	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1962	0.2166
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.1055	0.1165
Loa Loa (eye worm)	TAR-binding protein	0.0072	0.1962	0.2027
Echinococcus granulosus	BC026374 protein S09 family	0.0053	0.1417	0.147
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Trichomonas vaginalis	mucin-desulfating sulfatase, putative	0.001	0.0166	0.0651
Brugia malayi	Carboxylesterase family protein	0.0053	0.1417	0.1282
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.1417	0.1564
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Loa Loa (eye worm)	carboxylesterase	0.0315	0.9056	1
Brugia malayi	Carboxylesterase family protein	0.0315	0.9056	0.9041
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0053	0.1417	1
Entamoeba histolytica	hypothetical protein	0.0041	0.1055	0.5
Brugia malayi	Carboxylesterase family protein	0.0053	0.1417	0.1282
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Onchocerca volvulus		0.0053	0.1417	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Schistosoma mansoni	cpg binding protein	0.0034	0.0869	0.096
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1962	0.2166
Schistosoma mansoni	hypothetical protein	0.0192	0.5476	0.6047
Brugia malayi	Carboxylesterase family protein	0.0315	0.9056	0.9041
Schistosoma mansoni	acetylcholinesterase	0.0053	0.1417	0.1564
Echinococcus granulosus	carboxylesterase 5A	0.0315	0.9056	1
Echinococcus granulosus	geminin	0.0192	0.5476	0.6003
Onchocerca volvulus		0.0053	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0815	0.0671
Brugia malayi	Carboxylesterase family protein	0.0053	0.1417	0.1282
Schistosoma mansoni	cpg binding protein	0.0034	0.0869	0.096
Mycobacterium ulcerans	carboxylesterase, LipT	0.0053	0.1417	1
Echinococcus multilocularis	acetylcholinesterase	0.0315	0.9056	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0053	0.1417	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1962	0.2166
Loa Loa (eye worm)	RNA binding protein	0.0072	0.1962	0.2027
Echinococcus multilocularis	carboxylesterase 5A	0.0315	0.9056	1
Brugia malayi	RNA binding protein	0.0072	0.1962	0.1836
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0315	0.9056	1
Brugia malayi	hypothetical protein	0.0041	0.1055	0.0915
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1962	0.2166
Schistosoma mansoni	hypothetical protein	0.0192	0.5476	0.6047
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.1881	0.2077
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.1055	0.1067
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0053	0.1417	0.1564
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0158	0.0065
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0053	0.1417	0.147
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Echinococcus multilocularis	geminin	0.0192	0.5476	0.6003
Brugia malayi	hypothetical protein	0.001	0.0166	0.0012
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0815	0.0738
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0053	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Brugia malayi	TAR-binding protein	0.0072	0.1962	0.1836
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Loa Loa (eye worm)	hypothetical protein	0.001	0.0166	0.0009
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0072	0.1962	0.2027
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.1055	0.1067
Echinococcus granulosus	cpg binding protein	0.0034	0.0869	0.0859
Giardia lamblia	Hypothetical protein	0.001	0.0166	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Echinococcus multilocularis	acetylcholinesterase	0.0315	0.9056	1
Loa Loa (eye worm)	carboxylesterase	0.0053	0.1417	0.1415
Schistosoma mansoni	BC026374 protein (S09 family)	0.0053	0.1417	0.1564
Echinococcus granulosus	tar DNA binding protein	0.0072	0.1962	0.2079
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Entamoeba histolytica	hypothetical protein	0.0041	0.1055	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Loa Loa (eye worm)	carboxylesterase	0.0053	0.1417	0.1415
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0053	0.1417	0.147
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Onchocerca volvulus		0.0033	0.0815	0.5187
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1417	0.1415
Echinococcus granulosus	acetylcholinesterase	0.0315	0.9056	1
Echinococcus multilocularis	neuroligin	0.0053	0.1417	0.147
Loa Loa (eye worm)	acetylcholinesterase 1	0.0315	0.9056	1
Schistosoma mansoni	cpg binding protein	0.0033	0.0815	0.09
Onchocerca volvulus		0.0053	0.1417	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.1417	0.1564
Brugia malayi	hypothetical protein	0.0053	0.1417	0.1282
Schistosoma mansoni	hypothetical protein	0.0041	0.1055	0.1165
Echinococcus multilocularis	cpg binding protein	0.0034	0.0869	0.0859
Giardia lamblia	Hypothetical protein	0.001	0.0166	0.5
Schistosoma mansoni	gliotactin	0.0053	0.1417	0.1564
Brugia malayi	RNA recognition motif domain containing protein	0.0072	0.1962	0.1836
Onchocerca volvulus		0.0053	0.1417	1
Brugia malayi	Sulfatase family protein	0.001	0.0166	0.0012
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Brugia malayi	Carboxylesterase family protein	0.0053	0.1417	0.1282
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0053	0.1417	0.147
Echinococcus granulosus	para nitrobenzyl esterase	0.0053	0.1417	0.147
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1962	0.2166
Trichomonas vaginalis	Phosphoglycerol transferase I, putative	0.001	0.0166	0.0651
Echinococcus granulosus	acetylcholinesterase	0.0315	0.9056	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0158	0.0065
Echinococcus multilocularis	para nitrobenzyl esterase	0.0053	0.1417	0.147
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0166	0.0651

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20 nM	Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader	ChEMBL.	22264754
Ratio IC50 (binding)	= 6	Ratio of 17alpha-naphth-2'-ylmethylestradiol IC50 to compound IC50 for steroid sulfatase	ChEMBL.	22264754

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: CHEMBL1945906

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 1597575