TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.493 | Formula: C23H21F2N3O3S
H donors: 1 H acceptors: 4 LogP: 2.76 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@]12Cc3cnn(c3C=C2CCN(C1)S(=O)(=O)c1ccc(cc1)F)c1ccc(cc1)F
InChi: 1S/C23H21F2N3O3S/c24-18-1-5-20(6-2-18)28-22-11-17-9-10-27(14-23(17,15-29)12-16(22)13-26-28)32(30,31)21-7-3-19(25)4-8-21/h1-8,11,13,29H,9-10,12,14-15H2/t23-/m1/s1
InChiKey: ZSOYCCGDQFNMCS-HSZRJFAPSA-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	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0102	0.2038	0.2038
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0049	0.0287	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0287
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0095	0.179	0.4777
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0049	0.0287	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0287
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0049	0.0287	0.5
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0164	0.41	1
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0164	0.41	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0144	0.3434	1
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0144	0.3434	1
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Entamoeba histolytica	hypothetical protein	0.0049	0.0287	0.0699
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0699
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0144	0.3434	1
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0144	0.3434	1
Plasmodium falciparum	purine nucleoside phosphorylase	0.0164	0.41	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0144	0.3434	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0144	0.3434	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0144	0.3434	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0049	0.0287	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0049	0.0287	0.0699
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0144	0.3434	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0144	0.3434	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0164	0.41	0.41
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0287	0.0287
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0049	0.0287	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0164	0.41	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0102	0.2038	0.5563
Giardia lamblia	NADPH oxidoreductase, putative	0.0102	0.2038	0.5563
Loa Loa (eye worm)	hypothetical protein	0.0095	0.179	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0095	0.179	0.4777
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0144	0.3434	0.3434
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0287
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0164	0.41	1
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0144	0.3434	1
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0144	0.3434	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0342	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0144	0.3434	1
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0095	0.179	0.4777
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.068	0.068
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Giardia lamblia	NADPH oxidoreductase, putative	0.0102	0.2038	0.5563
Chlamydia trachomatis	AMP nucleosidase	0.0049	0.0287	0.5
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0102	0.2038	0.2038
Leishmania major	nucleoside phosphorylase-like protein	0.0049	0.0287	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0699
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0144	0.3434	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0049	0.0287	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0287	0.0287
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0287
Treponema pallidum	uridine phosphorylase (udp)	0.0164	0.41	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0144	0.3434	1
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0164	0.41	0.41
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0164	0.41	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0699
Trypanosoma brucei	uridine phosphorylase	0.0049	0.0287	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0049	0.0287	0.0287
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0102	0.2038	0.2038
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.2038	0.2038
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0049	0.0287	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0144	0.3434	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.6 nM	Displacement of [3H]dexamethasone from human recombinant GR	ChEMBL.	18226897
Ki (binding)	= 8.6 nM	Displacement of [3H]dexamethasone from human recombinant GR	ChEMBL.	18226897
Ki (functional)	= 184 nM	Antagonist activity at GR (unknown origin) in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression	ChEMBL.	18226897
Ki (functional)	= 184 nM	Antagonist activity at GR (unknown origin) in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression	ChEMBL.	18226897

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: CHEMBL271054

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 519641