TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 499.02 | Formula: C23H31ClN2O6S
H donors: 1 H acceptors: 4 LogP: 2.67 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H]1CC2COCC(C1)[C@@H]2NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1cccc(c1C)Cl
InChi: 1S/C23H31ClN2O6S/c1-14-18(24)6-4-7-19(14)33(29,30)26-9-5-8-23(26,2)22(28)25-20-16-10-15(21(27)31-3)11-17(20)13-32-12-16/h4,6-7,15-17,20H,5,8-13H2,1-3H3,(H,25,28)/t15-,16?,17?,20-,23-/m1/s1
InChiKey: HPTXYEAGBKMMKR-LKZIIGBUSA-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 (11-beta) dehydrogenase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable oxidoreductase	Get druggable targets OG5_132866	All targets in OG5_132866
Mycobacterium ulcerans	short chain dehydrogenase	Get druggable targets OG5_132866	All targets in OG5_132866

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxysteroid (11-beta) dehydrogenase 1	292 aa	250 aa	24.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0246	0.1363	0.2209
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0362	0.2255	0.2255
Brugia malayi	Nuclear hormone receptor-like 1	0.0362	0.2255	0.3654
Echinococcus granulosus	tumor protein p63	0.0333	0.2033	0.2033
Loa Loa (eye worm)	DR-78	0.0158	0.0688	0.1115
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0362	0.2255	0.3654
Schistosoma mansoni	hypothetical protein	0.0166	0.0749	0.0749
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0158	0.0688	0.0688
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0362	0.2255	0.3654
Brugia malayi	orphan nuclear receptor NR2E1	0.0158	0.0688	0.1115
Mycobacterium ulcerans	short chain dehydrogenase	0.0338	0.207	0.5
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1039	0.1683
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0204	0.1039	0.1039
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0362	0.2255	0.2255
Brugia malayi	ecdysone receptor	0.0158	0.0688	0.1115
Loa Loa (eye worm)	nuclear hormone receptor	0.0158	0.0688	0.1115
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0362	0.2255	0.3654
Brugia malayi	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0078	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Echinococcus multilocularis	ecdysone induced protein 78C	0.0362	0.2255	0.2255
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0362	0.2255	0.2255
Brugia malayi	nuclear receptor RXR	0.0158	0.0688	0.1115
Brugia malayi	Latrophilin receptor protein 2	0.0078	0.007	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0362	0.2255	0.3654
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0158	0.0688	0.0688
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0362	0.2255	0.2255
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0362	0.2255	0.2957
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0362	0.2255	0.2255
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0204	0.1039	0.1683
Brugia malayi	Nuclear hormone receptor-like 1	0.0204	0.1039	0.1683
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0362	0.2255	0.3654
Brugia malayi	Nuclear hormone receptor E75	0.0158	0.0688	0.1115
Echinococcus multilocularis	FTZ F1 alpha	0.0362	0.2255	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0078	0.007	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0362	0.2255	0.3654
Schistosoma mansoni	hypothetical protein	0.0166	0.0749	0.0749
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0158	0.0688	0.0688
Echinococcus granulosus	nuclear receptor nhr 48	0.0158	0.0688	0.0688
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0362	0.2255	0.3654
Echinococcus granulosus	geminin	0.0166	0.0749	0.0749
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0246	0.1363	0.2209
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0362	0.2255	0.2255
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0204	0.1039	0.1039
Brugia malayi	nuclear hormone receptor family member odr-7	0.0158	0.0688	0.1115
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0158	0.0688	0.1115
Schistosoma mansoni	hypothetical protein	0.0078	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus multilocularis	tumor protein p63	0.0333	0.2033	0.2033
Brugia malayi	hypothetical protein	0.0204	0.1039	0.1683
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0362	0.2255	0.3654
Loa Loa (eye worm)	steroid hormone receptor	0.0838	0.5912	0.9581
Brugia malayi	Nuclear hormone receptor-like 1	0.0204	0.1039	0.1683
Echinococcus multilocularis	nuclear receptor nhr 48	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1039	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1039	0.1683
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0158	0.0688	0.0688
Echinococcus granulosus	ecdysone induced protein 78C	0.0362	0.2255	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0362	0.2255	0.2255
Mycobacterium tuberculosis	Probable oxidoreductase	0.0338	0.207	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0362	0.2255	0.2255
Schistosoma mansoni	microtubule-associated protein tau	0.1369	1	1
Schistosoma mansoni	coup transcription factor	0.0362	0.2255	0.2255
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0078	0.007	0.007
Schistosoma mansoni	nuclear hormone receptor	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0158	0.0688	0.0688
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0158	0.0688	0.0139
Brugia malayi	photoreceptor-specific nuclear receptor	0.0362	0.2255	0.3654
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0158	0.0688	0.1115
Onchocerca volvulus		0.0362	0.2255	0.2957
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0158	0.0688	0.0688
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0246	0.1363	0.2209
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0362	0.2255	0.3654
Echinococcus granulosus	GPCR family 2	0.0078	0.007	0.007
Echinococcus multilocularis	microtubule associated protein 2	0.1369	1	1
Brugia malayi	nuclear receptor NHR-67	0.0158	0.0688	0.1115
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0158	0.0688	0.0688
Brugia malayi	latrophilin 2 splice variant baaae	0.0168	0.0765	0.1239
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0362	0.2255	0.3654
Brugia malayi	steroid hormone receptor	0.0838	0.5912	0.9581
Schistosoma mansoni	thyroid hormone receptor	0.0362	0.2255	0.2255
Schistosoma mansoni	nuclear receptor	0.0158	0.0688	0.0688
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0362	0.2255	0.3654
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0765	0.1239
Brugia malayi	Nuclear hormone receptor E75	0.0158	0.0688	0.1115
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0362	0.2255	0.2255
Schistosoma mansoni	hypothetical protein	0.0078	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0362	0.2255	0.2255
Trichomonas vaginalis	chromobox protein, putative	0.0069	0	0.5
Brugia malayi	tailless protein	0.0158	0.0688	0.1115
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0362	0.2255	0.2255
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0362	0.2255	0.3654
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0204	0.1039	0.1039
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0362	0.2255	0.2255
Brugia malayi	nuclear receptor NHR-88	0.0362	0.2255	0.3654
Schistosoma mansoni	hypothetical protein	0.0168	0.0765	0.0765
Schistosoma mansoni	nuclear receptor nhr-48	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0078	0.007	0.0114
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0158	0.0688	0.1115
Schistosoma mansoni	retinoic acid receptor RXR	0.0362	0.2255	0.2255
Schistosoma mansoni	hypothetical protein	0.0078	0.007	0.007
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0362	0.2255	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0871	0.6171	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0158	0.0688	0.1115
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Schistosoma mansoni	nuclear hormone receptor	0.0362	0.2255	0.2255
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0362	0.2255	0.3654
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0158	0.0688	0.0139
Brugia malayi	nuclear hormone receptor	0.0362	0.2255	0.3654
Brugia malayi	nuclear receptor NHR-88	0.0158	0.0688	0.1115
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0362	0.2255	0.2255
Echinococcus granulosus	thyroid hormone receptor alpha	0.0634	0.4345	0.4345
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0158	0.0688	0.0688
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0362	0.2255	0.2255
Schistosoma mansoni	RAR-like nuclear receptor	0.0362	0.2255	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0611	0.099
Brugia malayi	hypothetical protein	0.0148	0.0611	0.099
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1039	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0362	0.2255	0.2255
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0362	0.2255	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1039	0.1683
Brugia malayi	nuclear hormone receptor	0.0158	0.0688	0.1115
Brugia malayi	hypothetical protein	0.0158	0.0688	0.1115
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0362	0.2255	0.3654
Brugia malayi	hypothetical protein	0.0204	0.1039	0.1683
Echinococcus multilocularis	GPCR, family 2	0.0078	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0362	0.2255	0.3654
Schistosoma mansoni	hypothetical protein	0.0078	0.007	0.007
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0362	0.2255	0.2255
Loa Loa (eye worm)	hypothetical protein	0.0246	0.1363	0.2209
Onchocerca volvulus		0.0158	0.0688	0.0139
Schistosoma mansoni	nuclear receptor	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0078	0.007	0.0114
Onchocerca volvulus		0.0158	0.0688	0.0139
Schistosoma mansoni	zinc finger protein	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0204	0.1039	0.1039
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0362	0.2255	0.3654
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0362	0.2255	0.2255
Onchocerca volvulus	Protein ultraspiracle homolog	0.0362	0.2255	0.2957
Echinococcus granulosus	FTZ F1 alpha	0.0362	0.2255	0.2255
Brugia malayi	nuclear receptor RXR	0.0204	0.1039	0.1683
Schistosoma mansoni	nuclear hormone receptor	0.0158	0.0688	0.0688
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0078	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.0362	0.2255	0.3654
Brugia malayi	conserved hypotetical protein	0.0158	0.0688	0.1115
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0158	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0688	0.1115
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0362	0.2255	0.3654
Onchocerca volvulus	Bile acid receptor homolog	0.0871	0.6171	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0362	0.2255	0.3654
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0362	0.2255	0.2255
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0362	0.2255	0.3654
Trichomonas vaginalis	chromobox protein, putative	0.0069	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0362	0.2255	0.3654
Brugia malayi	ecdysteroid receptor	0.0871	0.6171	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0362	0.2255	0.2255
Brugia malayi	Steroid receptor seven-up type 2	0.0362	0.2255	0.3654
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0362	0.2255	0.2255
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0078	0.007	0.007
Echinococcus multilocularis	geminin	0.0166	0.0749	0.0749

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 26 nM	Inhibition of human 11betaHSD1 by scintillation proximity assay	ChEMBL.	24900382
Inhibition (binding)	= 33 %	Inhibition of mouse 11betaHSD1 at 100 nM by scintillation proximity assay	ChEMBL.	24900382

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: CHEMBL2151051

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 1721631