TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.764 | Formula: C33H52O4
H donors: 1 H acceptors: 3 LogP: 9.53 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)COC(=O)C)C
InChi: 1S/C33H52O4/c1-21(2)23(5)9-10-25(19-37-24(6)34)27-13-15-31(8)28-12-11-26(22(3)4)32(16-14-29(35)36)20-33(28,32)18-17-30(27,31)7/h21,25-28H,3,5,9-20H2,1-2,4,6-8H3,(H,35,36)/t25-,26-,27+,28-,30+,31-,32+,33-/m0/s1
InChiKey: DDLXDGWHSIXZTO-NSGRKQOQSA-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
Mus musculus	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 ulcerans	short chain dehydrogenase	Get druggable targets OG5_132866	All targets in OG5_132866
Mycobacterium tuberculosis	Probable oxidoreductase	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 %
Plasmodium falciparum	steroid dehydrogenase, putative	hydroxysteroid 11-beta dehydrogenase 1	292 aa	246 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0211	0.0631	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0059	0.0019
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0211	0.0631	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0834	0.3039	0.3391
Brugia malayi	Smad1	0.0149	0.0394	0.0322
Echinococcus multilocularis	tar DNA binding protein	0.2366	0.896	1
Schistosoma mansoni	hypothetical protein	0.0834	0.3039	0.3391
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0226	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0452	0.1565	0.1531
Schistosoma mansoni	smad1 5 8 and	0.0149	0.0394	0.044
Echinococcus multilocularis	isocitrate dehydrogenase	0.0211	0.0631	0.0704
Brugia malayi	RNA recognition motif domain containing protein	0.2366	0.896	0.8952
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0059	0.0019
Schistosoma mansoni	integrin alpha	0.012	0.0281	0.0314
Echinococcus granulosus	smad	0.0149	0.0394	0.044
Loa Loa (eye worm)	hypothetical protein	0.0203	0.0601	0.0564
Echinococcus multilocularis	GPCR, family 2	0.0834	0.3039	0.3391
Schistosoma mansoni	Smad4	0.0067	0.0075	0.0083
Brugia malayi	hypothetical protein	0.0068	0.0081	0.0006
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0211	0.0631	0.0594
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0149	0.0394	0.044
Schistosoma mansoni	tar DNA-binding protein	0.2366	0.896	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0834	0.3039	0.3391
Loa Loa (eye worm)	nuclear factor I	0.0083	0.0136	0.0097
Echinococcus granulosus	integrin alpha ps	0.0058	0.0039	0.0044
Brugia malayi	Isocitrate dehydrogenase	0.0211	0.0631	0.0561
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0211	0.0631	0.0704
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0211	0.0631	0.0704
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0834	0.3039	0.2986
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0136	0.0097
Schistosoma mansoni	integrin alpha-ps	0.0063	0.0059	0.0065
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0149	0.0394	0.044
Schistosoma mansoni	tar DNA-binding protein	0.2366	0.896	1
Brugia malayi	Latrophilin receptor protein 2	0.0834	0.3039	0.2986
Brugia malayi	hypothetical protein	0.0106	0.0226	0.0152
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0211	0.0631	0.0704
Loa Loa (eye worm)	MH2 domain-containing protein	0.0149	0.0394	0.0356
Brugia malayi	isocitrate dehydrogenase	0.0211	0.0631	0.0561
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0203	0.0601	0.053
Loa Loa (eye worm)	TAR-binding protein	0.2366	0.896	0.8956
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0211	0.0631	0.0704
Loa Loa (eye worm)	Smad1	0.0149	0.0394	0.0356
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0149	0.0394	0.044
Brugia malayi	MH2 domain containing protein	0.2193	0.829	0.8277
Loa Loa (eye worm)	integrin alpha pat-2	0.0266	0.0843	0.0807
Brugia malayi	RNA binding protein	0.2366	0.896	0.8952
Loa Loa (eye worm)	MH2 domain-containing protein	0.2193	0.829	0.8283
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0211	0.0631	1
Echinococcus multilocularis	smad	0.0149	0.0394	0.044
Echinococcus multilocularis	Smad4	0.0149	0.0394	0.044
Brugia malayi	MH2 domain containing protein	0.0149	0.0394	0.0322
Loa Loa (eye worm)	RNA binding protein	0.2366	0.896	0.8956
Mycobacterium ulcerans	short chain dehydrogenase	0.0676	0.2429	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0149	0.0394	0.044
Brugia malayi	MH2 domain containing protein	0.0149	0.0394	0.0322
Loa Loa (eye worm)	MH2 domain-containing protein	0.0067	0.0075	0.0035
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0834	0.3039	0.3011
Brugia malayi	MH1 domain containing protein	0.0149	0.0394	0.0322
Echinococcus granulosus	Smad4	0.0149	0.0394	0.044
Loa Loa (eye worm)	hypothetical protein	0.0834	0.3039	0.3011
Echinococcus multilocularis	integrin alpha 3	0.0058	0.0039	0.0044
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0834	0.3039	0.3391
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0075	0.0035
Schistosoma mansoni	hypothetical protein	0.0834	0.3039	0.3391
Echinococcus multilocularis	integrin alpha ps	0.012	0.0281	0.0314
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0211	0.0631	1
Brugia malayi	MH1 domain containing protein	0.0149	0.0394	0.0322
Loa Loa (eye worm)	hypothetical protein	0.2635	1	1
Brugia malayi	hypothetical protein	0.0452	0.1565	0.1501
Schistosoma mansoni	integrin alpha-ps	0.012	0.0281	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.2366	0.896	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0211	0.0631	0.0704
Brugia malayi	latrophilin 2 splice variant baaae	0.1802	0.6778	0.6754
Schistosoma mansoni	smad1 5 8 and	0.0149	0.0394	0.044
Echinococcus granulosus	GPCR family 2	0.0834	0.3039	0.3391
Schistosoma mansoni	smad	0.0067	0.0075	0.0083
Schistosoma mansoni	hypothetical protein	0.1802	0.6778	0.7565
Loa Loa (eye worm)	MH1 domain-containing protein	0.0067	0.0075	0.0035
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0211	0.0631	1
Brugia malayi	MH1 domain containing protein	0.0083	0.0136	0.0062
Loa Loa (eye worm)	transcription factor SMAD2	0.2193	0.829	0.8283
Toxoplasma gondii	isocitrate dehydrogenase	0.0211	0.0631	1
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0067	0.0075	0.0083
Schistosoma mansoni	smad	0.0149	0.0394	0.044
Loa Loa (eye worm)	MH1 domain-containing protein	0.0149	0.0394	0.0356
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0211	0.0631	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.0067	0.0075	0.0083
Echinococcus granulosus	tar DNA binding protein	0.2366	0.896	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0351	0.1173	0.7374
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.2366	0.896	0.8956
Echinococcus multilocularis	integrin alpha ps	0.0058	0.0039	0.0044
Schistosoma mansoni	hypothetical protein	0.0834	0.3039	0.3391
Schistosoma mansoni	hypothetical protein	0.0834	0.3039	0.3391
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0834	0.3039	0.3391
Echinococcus multilocularis	integrin alpha ps	0.012	0.0281	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.2366	0.896	1
Schistosoma mansoni	tar DNA-binding protein	0.2366	0.896	1
Brugia malayi	N-terminal motif family protein	0.0351	0.1173	0.1107
Schistosoma mansoni	Smad4	0.0067	0.0075	0.0083
Mycobacterium tuberculosis	Probable oxidoreductase	0.0676	0.2429	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0149	0.0394	0.044
Schistosoma mansoni	smad1 5 8 and	0.0149	0.0394	0.044
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0211	0.0631	1
Echinococcus granulosus	mothers against decapentaplegic 6	0.0067	0.0075	0.0083
Toxoplasma gondii	isocitrate dehydrogenase	0.0211	0.0631	1
Loa Loa (eye worm)	hypothetical protein	0.0351	0.1173	0.1138
Onchocerca volvulus		0.0452	0.1565	1
Loa Loa (eye worm)	hypothetical protein	0.1802	0.6778	0.6765
Echinococcus granulosus	integrin alpha ps	0.012	0.0281	0.0314
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0067	0.0075	0.0083
Echinococcus granulosus	integrin alpha 3	0.0058	0.0039	0.0044
Brugia malayi	MH1 domain containing protein	0.0083	0.0136	0.0062
Brugia malayi	TAR-binding protein	0.2366	0.896	0.8952
Brugia malayi	Calcitonin receptor-like protein seb-1	0.2635	1	1
Brugia malayi	Integrin alpha pat-2 precursor	0.012	0.0281	0.0208
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0211	0.0631	1
Schistosoma mansoni	hypothetical protein	0.0058	0.0039	0.0044
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.2635	1	1
Schistosoma mansoni	Smad4	0.0149	0.0394	0.044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.8 uM	Inhibition of mouse 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay	ChEMBL.	25453795
IC50 (binding)	= 4.1 uM	Inhibition of human 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone by scintillation proximity assay	ChEMBL.	25453795
Inhibition (binding)	> 60 %	Inhibition of human 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone at 10 uM by scintillation proximity assay	ChEMBL.	25453795
Inhibition (binding)	= 73 %	Inhibition of mouse 11beta-HSD1 in expressed in HEK293 cells microsomal fractions incubated with NADPH and [3H]-cortisone at 10 uM by scintillation proximity assay	ChEMBL.	25453795

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: CHEMBL3359317

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 952490