TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 524.635 | Formula: C26H32N6O4S
H donors: 3 H acceptors: 5 LogP: 2.6 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: C[C@H](NS(=O)(=O)C1CC1)CNc1cc(C)cc2c1cnn2c1cccc(c1)C(=O)N1CCC[C@H]1C(=O)N
InChi: 1S/C26H32N6O4S/c1-16-11-22(28-14-17(2)30-37(35,36)20-8-9-20)21-15-29-32(24(21)12-16)19-6-3-5-18(13-19)26(34)31-10-4-7-23(31)25(27)33/h3,5-6,11-13,15,17,20,23,28,30H,4,7-10,14H2,1-2H3,(H2,27,33)/t17-,23-/m0/s1
InChiKey: YDWRQVQUDJRKQZ-SBUREZEXSA-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
Loa Loa (eye worm)	hypothetical protein	0.0014	0.1526	0.1526
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.5815	0.3182
Echinococcus granulosus	cathepsin L	0.0022	0.3862	0.3862
Brugia malayi	cathepsin F-like cysteine proteinase	0.0014	0.1526	0.1526
Schistosoma mansoni	cathepsin s	0.0014	0.1526	0.1526
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0029	0.5815	0.5815
Schistosoma mansoni	cathepsin F (C01 family)	0.0029	0.5815	0.5815
Loa Loa (eye worm)	hypothetical protein	0.0029	0.5815	0.5815
Echinococcus multilocularis	cathepsin L	0.0022	0.3862	0.3862
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0029	0.5815	0.5061
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.3862	0.3862
Trypanosoma cruzi	cysteine protease, putative	0.0022	0.3862	0.2757
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0022	0.3862	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0029	0.5815	0.5815
Echinococcus granulosus	cathepsin L cysteine protease	0.0022	0.3862	0.3862
Echinococcus granulosus	cathepsin l1	0.0029	0.5815	0.5815
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0014	0.1526	0.1526
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.3862	0.3862
Brugia malayi	Cathepsin L-like precursor	0.0029	0.5815	0.5815
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0014	0.1526	0.1526
Trypanosoma cruzi	cysteine proteinase, putative	0.0022	0.3862	0.2757
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.3862	0.3862
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.3862	0.2757
Echinococcus granulosus	cysteine protease	0.0022	0.3862	0.3862
Loa Loa (eye worm)	hypothetical protein	0.0029	0.5815	0.5815
Plasmodium vivax	vivapain-3	0.0022	0.3862	0.2757
Plasmodium vivax	unspecified product	0.0022	0.3862	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0029	0.5815	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0022	0.3862	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0014	0.1526	0.1526
Plasmodium vivax	vivapain-1	0.0022	0.3862	0.2757
Entamoeba histolytica	cysteine proteinase, putative	0.0029	0.5815	0.3182
Onchocerca volvulus		0.0029	0.5815	0.5815
Loa Loa (eye worm)	hypothetical protein	0.0014	0.1526	0.1526
Loa Loa (eye worm)	hypothetical protein	0.0014	0.1526	0.1526
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0022	0.3862	0.3862
Brugia malayi	cathepsin L-like precursor	0.0029	0.5815	0.5815
Loa Loa (eye worm)	hypothetical protein	0.0029	0.5815	0.5815
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.3862	0.3862

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 76 %	Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity relative to Dexamethasone	ChEMBL.	21257309
Activity (functional)	= 101 %	Agonist activity at glucocorticoid receptor in human A549 cells by NFkappaB transrepression assay relative to Dexamethasone	ChEMBL.	21257309
IC50 (functional)	= 5.4	Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity	ChEMBL.	21257309
IC50 (functional)	= 6.1	Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay	ChEMBL.	21257309
IC50 (binding)	= 6.8	Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor	ChEMBL.	21257309

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: CHEMBL1668091

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 1507695