TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.426 | Formula: C22H16O2S
H donors: 2 H acceptors: 2 LogP: 5.84 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)c1cc(c(s1)c1cccc(c1)O)c1ccccc1
InChi: 1S/C22H16O2S/c23-18-10-4-8-16(12-18)21-14-20(15-6-2-1-3-7-15)22(25-21)17-9-5-11-19(24)13-17/h1-14,23-24H
InChiKey: ZQUCGOXYEIRCOX-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

Species	Target name	Source	Bibliographic reference
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
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
Entamoeba histolytica	3-ketodihydrosphingosine reductase protein, putative	0.0005	0.0226	0.5
Mycobacterium ulcerans	bacterioferritin BfrB	0.0008	0.0868	1
Echinococcus granulosus	cpg binding protein	0.003	0.4678	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0939	0.1603
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0525	0.6047
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Trypanosoma cruzi	3-ketoacyl-CoA reductase, putative	0.0005	0.0226	0.5
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Trypanosoma brucei	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0005	0.0226	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0634	0.0531
Trypanosoma brucei	oxidoreductase-like protein	0.0005	0.0226	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0.0226	0.5
Trypanosoma cruzi	short chain dehydrogenase, putative	0.0005	0.0226	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0.0226	0.5
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Trypanosoma cruzi	3-keto-dihydrosphingosine reductase	0.0005	0.0226	0.5
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Giardia lamblia	Short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	ferritin	0.0008	0.0868	0.0767
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Plasmodium falciparum	steroid dehydrogenase, putative	0.0005	0.0226	0.5
Entamoeba histolytica	oxidoreductase, short chain dehydrogenase/reductase family	0.0005	0.0226	0.5
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Mycobacterium ulcerans	bacterioferritin BfrA	0.0008	0.0868	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4393	1
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Onchocerca volvulus		0.0028	0.4393	1
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0525	0.6047
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Leishmania major	pteridine reductase 1	0.0005	0.0226	0.5
Schistosoma mansoni	carbonyl reductase	0.0005	0.0226	0.0118
Giardia lamblia	Reductase, putative	0.0005	0.0226	0.5
Trypanosoma cruzi	NAD(P)-dependent oxidoreductase, putative	0.0005	0.0226	0.5
Leishmania major	hypothetical protein, conserved	0.0005	0.0226	0.5
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	apoferritin-2	0.0008	0.0868	0.0767
Trichomonas vaginalis	ferritin, putative	0.0008	0.0868	1
Leishmania major	short chain dehydrogenase-like protein	0.0005	0.0226	0.5
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0525	0.6047
Trichomonas vaginalis	steroid dehydrogenase, putative	0.0005	0.0226	0.2599
Entamoeba histolytica	hypothetical protein, conserved	0.0005	0.0226	0.5
Trypanosoma brucei	3-ketoacyl-CoA reductase, putative	0.0005	0.0226	0.5
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Trypanosoma brucei	beta-D-hydroxybutyrate dehydrogenase	0.0005	0.0226	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0525	0.6047
Entamoeba histolytica	hypothetical protein	0.0005	0.0226	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0005	0.0226	0.5
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Giardia lamblia	Oxidoreductase, short chain dehydrogenase/reductase family	0.0005	0.0226	0.5
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	ferritin light chain	0.0008	0.0868	0.0767
Entamoeba histolytica	estradiol 17-beta-dehydrogenase, putative	0.0005	0.0226	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Leishmania major	short chain dehydrogenase/reductase, putative	0.0005	0.0226	0.5
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0005	0.0226	0.5
Schistosoma mansoni	ferritin	0.0008	0.0868	0.0767
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0005	0.0226	0.5
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Trypanosoma cruzi	NAD(P)-dependent oxidoreductase, putative	0.0005	0.0226	0.5
Trypanosoma brucei	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0525	0.6047
Schistosoma mansoni	short-chain dehydrogenase/reductase	0.0005	0.0226	0.0118
Leishmania major	short chain dehydrogenase/reductase, putative	0.0005	0.0226	0.5
Leishmania major	hypothetical protein, conserved	0.0005	0.0226	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0634	0.0918
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	cpg binding protein	0.003	0.4678	0.4619
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	ferritin light chain	0.0008	0.0868	0.0767
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Trypanosoma cruzi	short chain dehydrogenase, putative	0.0005	0.0226	0.5
Leishmania major	hypothetical protein, conserved	0.0005	0.0226	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0008	0.0868	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Trypanosoma cruzi	beta-ketoacyl-ACP reductase 2, putative	0.0005	0.0226	0.5
Giardia lamblia	Hypothetical protein	0.0005	0.0226	0.5
Echinococcus multilocularis	ferritin	0.0008	0.0868	0.1443
Schistosoma mansoni	carbonyl reductase	0.0005	0.0226	0.0118
Schistosoma mansoni	cpg binding protein	0.003	0.4678	0.4619
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0634	0.0918
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Leishmania major	hypothetical protein, conserved	0.0005	0.0226	0.5
Schistosoma mansoni	ferritin	0.0008	0.0868	0.0767
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Plasmodium falciparum	oxidoreductase, short-chain dehydrogenase family, putative	0.0005	0.0226	0.5
Trypanosoma cruzi	short chain dehydrogenase/reductase, putative	0.0005	0.0226	0.5
Trypanosoma cruzi	3-keto-dihydrosphingosine reductase	0.0005	0.0226	0.5
Echinococcus granulosus	ferritin	0.0008	0.0868	0.1443
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Leishmania major	dehydrogenase-like protein	0.0005	0.0226	0.5
Trypanosoma cruzi	quinonoid dihydropteridine reductase, putative	0.0005	0.0226	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0939	0.1603
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Trypanosoma cruzi	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Trypanosoma cruzi	short chain dehydrogenase/reductase, putative	0.0005	0.0226	0.5
Schistosoma mansoni	3-keto-dihydrosphingosine reductase	0.0005	0.0226	0.0118
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0005	0.0226	0.5
Trichomonas vaginalis	short-chain dehydrogenases/reductase, putative	0.0005	0.0226	0.2599
Echinococcus multilocularis	cpg binding protein	0.003	0.4678	1
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.0008	0.0868	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0.0226	0.5
Echinococcus multilocularis	expressed protein	0.0008	0.0868	0.1443
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.092	0.1665
Treponema pallidum	bacterioferrin (TpF1)	0.0008	0.0868	0.5
Trypanosoma brucei	beta-ketoacyl-ACP reductase 2	0.0005	0.0226	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0525	0.6047
Leishmania major	3-keto-dihydrosphingosine reductase	0.0005	0.0226	0.5
Schistosoma mansoni	carbonyl reductase	0.0005	0.0226	0.0118
Trypanosoma brucei	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0008	0.0868	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Trichomonas vaginalis	hydroxyacyl dehydrogenase, putative	0.0005	0.0226	0.2599
Trichomonas vaginalis	helicase, putative	0.0006	0.0525	0.6047
Leishmania major	short chain dehydrogenase, putative	0.0005	0.0226	0.5
Leishmania major	short chain dehydrogenase, putative	0.0005	0.0226	0.5
Trypanosoma brucei	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0005	0.0226	0.5
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.0008	0.0868	1
Entamoeba histolytica	short chain dehydrogenase family protein	0.0005	0.0226	0.5
Schistosoma mansoni	retinal dehydrogenase	0.0005	0.0226	0.0118
Trypanosoma brucei	beta-ketoacyl-ACP reductase 3, putative	0.0005	0.0226	0.5
Entamoeba histolytica	short chain dehydrogenase family protein	0.0005	0.0226	0.5
Schistosoma mansoni	ferritin	0.0008	0.0868	0.0767
Trypanosoma cruzi	beta-ketoacyl-ACP reductase 2, putative	0.0005	0.0226	0.5
Entamoeba histolytica	estradiol 17-beta-dehydrogenase, putative	0.0005	0.0226	0.5
Entamoeba histolytica	estradiol 17-beta-dehydrogenase, putative	0.0005	0.0226	0.5
Schistosoma mansoni	steroid dehydrogenase	0.0005	0.0226	0.0118
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4393	1
Trichomonas vaginalis	estradiol 17 beta-dehydrogenase, putative	0.0005	0.0226	0.2599
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0.0226	0.5
Echinococcus granulosus	expressed protein	0.0008	0.0868	0.1443
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0.0226	0.5
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Trypanosoma brucei	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.8867	1
Schistosoma mansoni	cpg binding protein	0.0028	0.4393	0.4331
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0525	0.6047
Leishmania major	hypothetical protein, conserved	0.0005	0.0226	0.5
Plasmodium vivax	steroid dehydrogenase, putative	0.0005	0.0226	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0634	0.0918
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	apoferritin-2	0.0008	0.0868	0.0767
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0525	0.6047
Trypanosoma brucei	3-keto-dihydrosphingosine reductase	0.0005	0.0226	0.5
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Schistosoma mansoni	oxidoreductase short chain dehydrogenase/reductase family	0.0005	0.0226	0.0118
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0005	0.0226	0.2599
Trypanosoma cruzi	3-ketoacyl-CoA reductase, putative	0.0005	0.0226	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0939	0.1712
Leishmania major	oxidoreductase-like protein	0.0005	0.0226	0.5
Trypanosoma cruzi	short-chain dehydrogenase, putative	0.0005	0.0226	0.5
Schistosoma mansoni	short chain dehydrogenase	0.0005	0.0226	0.0118
Leishmania major	quinonoid dihydropteridine reductase	0.0005	0.0226	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0525	0.6047
Trypanosoma cruzi	hypothetical protein, conserved	0.0005	0.0226	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0634	0.0918

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of human placental 17betaHSD2 by radiodetection assay	ChEMBL.	19831396
IC50 (binding)	= 493 nM	Inhibition of human placental 17betaHSD1 by radiodetection assay	ChEMBL.	19831396

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: CHEMBL569885

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 1067644