TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.505 | Formula: C23H16FNO5S2
H donors: 3 H acceptors: 5 LogP: 4.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(c(c1)F)S(=O)(=O)Nc1cccc(c1)c1ccc(s1)C(=O)c1cccc(c1)O
InChi: 1S/C23H16FNO5S2/c24-19-13-18(27)7-10-22(19)32(29,30)25-16-5-1-3-14(11-16)20-8-9-21(31-20)23(28)15-4-2-6-17(26)12-15/h1-13,25-27H
InChiKey: JQKHUWKLJDGCED-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	hydroxysteroid (17-beta) dehydrogenase 2	Starlite/ChEMBL	References
Homo sapiens	hydroxysteroid (17-beta) dehydrogenase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	Dehydrogenase:reductase SDR family	hydroxysteroid (17-beta) dehydrogenase 2	387 aa	359 aa	24.8 %
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	hydroxysteroid (17-beta) dehydrogenase 1	328 aa	265 aa	27.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0021	0.0447	0.5609
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0013	0.0135	0.0254
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0029	0.0796	0.0796
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0013	0.0135	0.0254
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0013	0.0135	0.0254
Onchocerca volvulus		0.0021	0.0447	0.073
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0013	0.0135	1
Echinococcus multilocularis	twik family of potassium channels	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0097	0.3485	0.3485
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0013	0.0135	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Brugia malayi	hypothetical protein	0.0013	0.0135	0.0254
Plasmodium falciparum	potassium channel	0.0013	0.0135	0.1933
Plasmodium vivax	potassium channel, putative	0.0013	0.0135	0.1697
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Mycobacterium ulcerans	ion transport protein	0.0013	0.0135	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0013	0.0135	0.0254
Echinococcus granulosus	calcium activated potassium channel variant	0.0013	0.0135	0.0135
Brugia malayi	acetyltransferase, GNAT family protein	0.01	0.3596	0.6753
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0013	0.0135	1
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Leishmania major	hypothetical protein, conserved	0.0013	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	TWK-7 protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Plasmodium vivax	potassium channel, putative	0.0013	0.0135	0.1697
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0447	0.0447
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0013	0.0135	0.0135
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0013	0.0135	1
Schistosoma mansoni	calcium-activated potassium channel	0.0013	0.0135	0.0135
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0013	0.0135	0.0254
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0013	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0013	0.0135	0.0254
Echinococcus granulosus	potassium channel subfamily K	0.0013	0.0135	0.0135
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0029	0.0796	1
Toxoplasma gondii	ion channel protein	0.0013	0.0135	0.1697
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0013	0.0135	0.0254
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0029	0.0796	0.1302
Loa Loa (eye worm)	hypothetical protein	0.0117	0.4295	0.4295
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0013	0.0135	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Onchocerca volvulus		0.0013	0.0135	0.0221
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0013	0.0135	0.0135
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Plasmodium vivax	SET domain protein, putative	0.0021	0.0447	0.5609
Brugia malayi	hypothetical protein	0.0013	0.0135	0.0254
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0013	0.0135	0.0221
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0013	0.0135	0.0135
Mycobacterium ulcerans	transmembrane cation transporter	0.0013	0.0135	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0013	0.0135	0.0254
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0013	0.0135	0.0135
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Plasmodium falciparum	potassium channel	0.0013	0.0135	0.1933
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Onchocerca volvulus		0.0013	0.0135	0.0221
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0013	0.0135	0.0221
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0013	0.0135	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Onchocerca volvulus		0.0013	0.0135	0.0221
Echinococcus granulosus	potassium channel subfamily K 8	0.0013	0.0135	0.0135
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0013	0.0135	0.0221
Onchocerca volvulus		0.0013	0.0135	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Toxoplasma gondii	ion channel protein	0.0013	0.0135	0.1697
Trypanosoma cruzi	ion transport protein, putative	0.0013	0.0135	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0447	0.0447
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0029	0.0796	1
Giardia lamblia	Hypothetical protein	0.0013	0.0135	0.1933
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Leishmania major	ion transport protein-like protein	0.0013	0.0135	1
Echinococcus granulosus	potassium channel subfamily K 8	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Onchocerca volvulus		0.0013	0.0135	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0013	0.0135	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.002	0.0416	0.0416
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0013	0.0135	0.0254
Trypanosoma cruzi	hypothetical protein, conserved	0.0013	0.0135	1
Leishmania major	calcium/potassium channel (CAKC), putative	0.0013	0.0135	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0021	0.0447	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Leishmania major	hypothetical protein, conserved	0.0013	0.0135	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0013	0.0135	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0447	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Onchocerca volvulus		0.0013	0.0135	0.0221
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Entamoeba histolytica	acetyltransferase, GNAT family	0.0027	0.0699	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0013	0.0135	1
Onchocerca volvulus		0.0013	0.0135	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Echinococcus granulosus	histone lysine methyltransferase setb	0.0021	0.0447	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Giardia lamblia	Histone acetyltransferase GCN5	0.0027	0.0699	1
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Echinococcus multilocularis	potassium channel subfamily K 8	0.0013	0.0135	0.0135
Schistosoma mansoni	calcium-activated potassium channel	0.0248	0.9494	0.9494
Schistosoma mansoni	hypothetical protein	0.0013	0.0135	0.0135
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0013	0.0135	0.0221
Echinococcus granulosus	twik family of potassium channels	0.0013	0.0135	0.0135
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0013	0.0135	0.1933
Loa Loa (eye worm)	hypothetical protein	0.0131	0.4829	0.4829
Echinococcus multilocularis	calcium activated potassium channel variant	0.0013	0.0135	0.0135
Echinococcus multilocularis	potassium channel subfamily K	0.0013	0.0135	0.0135
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0013	0.0135	0.0135
Trypanosoma cruzi	ion transport protein, putative	0.0013	0.0135	1
Onchocerca volvulus		0.0013	0.0135	0.0221
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0013	0.0135	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0021	0.0447	0.0447
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0013	0.0135	0.0254
Trypanosoma cruzi	hypothetical protein, conserved	0.0013	0.0135	1
Echinococcus granulosus	twik family of potassium channels	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Plasmodium falciparum	histone acetyltransferase GCN5	0.0027	0.0699	1
Schistosoma mansoni	twik family of potassium channels-related	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0029	0.0796	0.1302
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0013	0.0135	0.0221
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.01	0.3596	0.3596
Brugia malayi	Pre-SET motif family protein	0.0021	0.0447	0.0838
Echinococcus multilocularis	potassium channel subfamily K 8	0.0013	0.0135	0.0135
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0013	0.0135	0.0254
Loa Loa (eye worm)	TWK-28 protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0143	0.5326	0.5326
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0021	0.0447	0.0447
Loa Loa (eye worm)	uncoordinated protein 58	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Onchocerca volvulus		0.0163	0.6113	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Echinococcus multilocularis	twik family of potassium channels	0.0013	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0135	0.0135
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0021	0.0447	0.0447
Leishmania major	potassium channel subunit-like protein	0.0013	0.0135	1
Schistosoma mansoni	calcium-activated potassium channel	0.0013	0.0135	0.0135
Trichomonas vaginalis	set domain proteins, putative	0.0163	0.6113	1
Loa Loa (eye worm)	acetyltransferase	0.01	0.3596	0.3596
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0013	0.0135	0.0135
Brugia malayi	Pre-SET motif family protein	0.0143	0.5326	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0029	0.0796	1
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0013	0.0135	1
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0013	0.0135	0.0135
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0013	0.0135	0.0254
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.01	0.3596	0.3596

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 112 nM	Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis	ChEMBL.	26322835
IC50 (binding)	= 215 nM	Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis	ChEMBL.	26322835
Inhibition (binding)		Inhibition of recombinant mouse 17beta HSD1 expressed in HEK293 cells using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate at 1 uM incubated for 10 mins by HPLC analysis	ChEMBL.	26322835

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: CHEMBL3629583

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 1944986