TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.437 | Formula: C18H20F7N5O3S
H donors: 1 H acceptors: 5 LogP: 2.98 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1nn(c(n1)C(C(F)(F)F)(O)C)C
InChi: 1S/C18H20F7N5O3S/c1-10-9-29(13-5-4-11(19)8-12(13)17(20,21)22)6-7-30(10)34(32,33)15-26-14(28(3)27-15)16(2,31)18(23,24)25/h4-5,8,10,31H,6-7,9H2,1-3H3/t10-,16?/m1/s1
InChiKey: WCHWVXBWPCIHNH-HQNRFAHOSA-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
Plasmodium vivax	hypothetical protein, conserved	0.0012	0.0009	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0152	0.0503	0.0717
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0012	0.0009	0.0013
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1993	0.7014	1
Schistosoma mansoni	carbonic anhydrase-related	0.0921	0.3222	0.3222
Echinococcus granulosus	serotonin transporter	0.007	0.0215	0.0307
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0012	0.0011	0.0015
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0012	0.0009	0.0009
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0019	0.0027
Echinococcus granulosus	roundabout 2	0.0015	0.0019	0.0027
Plasmodium vivax	amine transporter, putative	0.0012	0.0009	0.5
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0012	0.0009	0.0013
Echinococcus multilocularis	neuroglian	0.0012	0.0008	0.0012
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0128	0.0182
Echinococcus multilocularis	serotonin transporter	0.007	0.0215	0.0307
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0128	0.0182
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0012	0.0009	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0128	0.0128
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0921	0.3222	0.4594
Echinococcus granulosus	carbonic anhydrase	0.0921	0.3222	0.4594
Brugia malayi	hypothetical protein	0.0012	0.0009	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0012	0.0009	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Loa Loa (eye worm)	hypothetical protein	0.007	0.0215	0.0307
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0012	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0011	0.0015
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0012	0.0009	0.0009
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0012	0.0009	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Onchocerca volvulus		0.0138	0.0456	0.9751
Loa Loa (eye worm)	hypothetical protein	0.015	0.0496	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0019	0.0027
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0012	0.0009	0.0013
Schistosoma mansoni	nephrin	0.0012	0.0008	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Schistosoma mansoni	carbonic anhydrase-related	0.0921	0.3222	0.3222
Echinococcus multilocularis	muscleblind protein	0.0148	0.0491	0.07
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0152	0.0503	0.0717
Plasmodium falciparum	carbonic anhydrase	0.0921	0.3222	1
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0012	0.0009	0.0009
Echinococcus multilocularis	serotonin receptor	0.015	0.0496	0.0708
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0128	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Echinococcus granulosus	carbonic anhydrase	0.0921	0.3222	0.4594
Echinococcus granulosus	sodium and chloride dependent glycine	0.0012	0.0009	0.0013
Trypanosoma brucei	carbonic anhydrase-like protein	0.1993	0.7014	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1993	0.7014	0.7014
Trichomonas vaginalis	conserved hypothetical protein	0.1227	0.4306	0.5
Loa Loa (eye worm)	hypothetical protein	0.0921	0.3222	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0009	0.0013
Echinococcus granulosus	sodium and chloride dependent glycine	0.0012	0.0009	0.0013
Echinococcus multilocularis	carbonic anhydrase	0.0921	0.3222	0.4594
Echinococcus multilocularis	serotonin receptor	0.015	0.0496	0.0708
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0128	0.0182
Schistosoma mansoni	sodium/chloride dependent transporter	0.007	0.0215	0.0215
Loa Loa (eye worm)	norepinephrine transporter	0.007	0.0215	0.0307
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0012	0.0009	0.0009
Loa Loa (eye worm)	solute carrier family 6 member 4	0.007	0.0215	0.0307
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0012	0.0009	0.5
Brugia malayi	Muscleblind-like protein	0.0148	0.0491	0.07
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0012	0.0009	0.0013
Echinococcus granulosus	carbonic anhydrase II	0.1993	0.7014	1
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.0491	0.07
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.007	0.0215	0.0215
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.007	0.0215	0.0307
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0012	0.0009	0.0013
Schistosoma mansoni	cell adhesion molecule	0.0012	0.0011	0.0011
Onchocerca volvulus	Tyrosine kinase homolog	0.0142	0.0468	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0128	0.0128
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1993	0.7014	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0491	0.07
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0012	0.0009	0.0013
Echinococcus multilocularis	carbonic anhydrase	0.0921	0.3222	0.4594
Loa Loa (eye worm)	hypothetical protein	0.007	0.0215	0.0307
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0012	0.0009	0.0013
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.1227	0.4306	0.5897
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0012	0.0009	0.0013
Echinococcus multilocularis	carbonic anhydrase II	0.1993	0.7014	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0012	0.0009	0.0013
Schistosoma mansoni	carbonic anhydrase	0.0921	0.3222	0.3222
Echinococcus granulosus	twitchin	0.0012	0.0008	0.0012
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0921	0.3222	0.4594
Mycobacterium ulcerans	carbonic anhydrase	0.1227	0.4306	0.2549
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0012	0.0009	0.0009
Schistosoma mansoni	sodium/chloride dependent transporter	0.0012	0.0009	0.0009
Loa Loa (eye worm)	carbonic anhydrase 3	0.1993	0.7014	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0921	0.3222	0.4594
Echinococcus granulosus	neuroglian	0.0012	0.0008	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0921	0.3222	0.4594
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0128	0.0182
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0921	0.3222	0.4594
Echinococcus granulosus	muscleblind protein	0.0148	0.0491	0.07
Echinococcus multilocularis	roundabout 2	0.0015	0.0019	0.0027
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0921	0.3222	0.4594
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0128	0.0128
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0012	0.0009	0.0013
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0012	0.0009	0.0009
Treponema pallidum	sodium- and chloride- dependent transporter	0.007	0.0215	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1993	0.7014	0.5
Schistosoma mansoni	hypothetical protein	0.0921	0.3222	0.3222
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1993	0.7014	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1993	0.7014	0.5
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0921	0.3222	0.4594
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0012	0.0009	0.0013
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0012	0.0009	0.0013
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0128	0.0182
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.0496	0.0708
Loa Loa (eye worm)	hypothetical protein	0.015	0.0496	0.0708
Schistosoma mansoni	carbonic anhydrase-related	0.0921	0.3222	0.3222
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0012	0.0009	0.0009
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0012	0.0009	0.0009
Echinococcus multilocularis	carbonic anhydrase	0.0921	0.3222	0.4594
Trichomonas vaginalis	conserved hypothetical protein	0.1227	0.4306	0.5
Onchocerca volvulus		0.007	0.0215	0.4494
Echinococcus granulosus	carbonic anhydrase	0.0921	0.3222	0.4594
Loa Loa (eye worm)	hypothetical protein	0.007	0.0215	0.0307
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1993	0.7014	0.7014
Schistosoma mansoni	sodium/chloride dependent transporter	0.0012	0.0009	0.0009
Toxoplasma gondii	hypothetical protein	0.0921	0.3222	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0491	0.07
Loa Loa (eye worm)	serotonin transporter b	0.007	0.0215	0.0307
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1611	0.5661	1
Loa Loa (eye worm)	hypothetical protein	0.0921	0.3222	0.4594

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.104 uM	Inhibition of human 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay	ChEMBL.	24900572
IC50 (binding)	= 0.165 uM	Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay	ChEMBL.	24900572
IC50 (binding)	= 1.39 uM	Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum	ChEMBL.	24900572
Inhibition (functional)	= 38 %	Ex vivo inhibition of 11beta-HSD1 in C57B16 mouse epididymal fat assessed as conversion of [3H]-cortisone to [3H]-cortisol at 10 mg/kg, po after 5 hrs by HPLC analysis relative to vehicle-treated control	ChEMBL.	24900572

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: CHEMBL2322703

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 1727923