TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 512.624 | Formula: C25H32N6O4S
H donors: 3 H acceptors: 5 LogP: 2.47 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: C[C@H](NS(=O)(=O)C1CC1)CNc1cc(C)cc2c1cnn2c1cccc(c1)C(=O)N([C@@H](C(=O)N)C)C
InChi: 1S/C25H32N6O4S/c1-15-10-22(27-13-16(2)29-36(34,35)20-8-9-20)21-14-28-31(23(21)11-15)19-7-5-6-18(12-19)25(33)30(4)17(3)24(26)32/h5-7,10-12,14,16-17,20,27,29H,8-9,13H2,1-4H3,(H2,26,32)/t16-,17+/m0/s1
InChiKey: JXGFNTHVYMEJNJ-DLBZAZTESA-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
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Brugia malayi	hexokinase	0.0553	0.3734	0.3734
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.047	0.2914	0.3544
Leishmania major	hexokinase, putative	0.0553	0.3734	0.4149
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Leishmania major	cysteine peptidase A (CPA)	0.067	0.4891	1
Loa Loa (eye worm)	cysteine protease	0.067	0.4891	0.4891
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Trypanosoma cruzi	cruzipain precursor, putative	0.067	0.4891	0.4707
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.067	0.4891	0.4891
Loa Loa (eye worm)	hexokinase	0.0553	0.3734	0.3734
Plasmodium falciparum	hexokinase	0.0553	0.3734	0.6223
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Onchocerca volvulus	Cathepsin L homolog	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0459	0.2803	0.3182
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0211	0.0347	0.0347
Giardia lamblia	Cathepsin B precursor	0.047	0.2914	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0361	0.1829	0.1536
Brugia malayi	Hexokinase family protein	0.0553	0.3734	0.3734
Onchocerca volvulus		0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.067	0.4891	1
Brugia malayi	Papain family cysteine protease containing protein	0.0361	0.1829	0.1829
Plasmodium vivax	unspecified product	0.0361	0.1829	0.3262
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.067	0.4891	0.3747
Giardia lamblia	Cathepsin B precursor	0.047	0.2914	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0361	0.1829	0.1536
Onchocerca volvulus	Cathepsin F homolog	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0459	0.2803	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.067	0.4891	0.4707
Schistosoma mansoni	cathepsin F (C01 family)	0.0459	0.2803	0.2545
Trypanosoma brucei	hexokinase	0.0553	0.3734	0.6223
Echinococcus granulosus	hexokinase type 2	0.0553	0.3734	0.2332
Echinococcus granulosus	cathepsin l1	0.0459	0.2803	0.1192
Echinococcus multilocularis	cysteine protease	0.067	0.4891	0.3747
Onchocerca volvulus	Cathepsin L homolog	0.067	0.4891	1
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Leishmania major	hexokinase, putative	0.0553	0.3734	0.4149
Loa Loa (eye worm)	fibroinase	0.067	0.4891	0.4891
Echinococcus granulosus	hexokinase	0.0553	0.3734	0.2332
Plasmodium vivax	vivapain-3	0.0361	0.1829	0.3262
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Brugia malayi	Cathepsin L-like precursor	0.0459	0.2803	0.2803
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.067	0.4891	1
Loa Loa (eye worm)	cathepsin B	0.047	0.2914	0.2914
Loa Loa (eye worm)	hypothetical protein	0.0459	0.2803	0.2803
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Entamoeba histolytica	cysteine proteinase, putative	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Onchocerca volvulus		0.067	0.4891	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.067	0.4891	1
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Onchocerca volvulus		0.0553	0.3734	0.6382
Echinococcus multilocularis	hexokinase	0.0553	0.3734	0.2332
Brugia malayi	Papain family cysteine protease containing protein	0.0361	0.1829	0.1829
Onchocerca volvulus		0.0553	0.3734	0.6382
Trypanosoma cruzi	hexokinase, putative	0.0553	0.3734	0.3509
Echinococcus multilocularis	cathepsin L cysteine protease	0.067	0.4891	0.3747
Brugia malayi	cathepsin L-like precursor	0.0459	0.2803	0.2803
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.047	0.2914	0.266
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0361	0.1829	0.1536
Echinococcus granulosus	hexokinase	0.0553	0.3734	0.2332
Onchocerca volvulus		0.0553	0.3734	0.6382
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Echinococcus multilocularis	hexokinase	0.0553	0.3734	0.2332
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0459	0.2803	0.2545
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Trypanosoma brucei	hexokinase, putative	0.0553	0.3734	0.6223
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.067	0.4891	0.4891
Onchocerca volvulus		0.067	0.4891	1
Trypanosoma cruzi	cysteine protease, putative	0.0361	0.1829	0.1536
Echinococcus granulosus	cathepsin l1	0.067	0.4891	0.3747
Onchocerca volvulus		0.0459	0.2803	0.347
Loa Loa (eye worm)	hypothetical protein	0.0459	0.2803	0.2803
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0377	0.1994	0.1994
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0211	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Plasmodium vivax	hexokinase, putative	0.0553	0.3734	0.7455
Loa Loa (eye worm)	hexokinase	0.0553	0.3734	0.3734
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Brugia malayi	Cathepsin L-like precursor	0.0459	0.2803	0.2803
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0347	0.0347
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.067	0.4891	0.3747
Entamoeba histolytica	cysteine proteinase, putative	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0347	0.0347
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.067	0.4891	0.3747
Echinococcus multilocularis	hexokinase	0.0553	0.3734	0.2332
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Plasmodium vivax	vivapain-2	0.067	0.4891	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.047	0.2914	0.266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.047	0.2914	0.3544
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Onchocerca volvulus		0.067	0.4891	1
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Loa Loa (eye worm)	hexokinase type II	0.0553	0.3734	0.3734
Entamoeba histolytica	hexokinase 2	0.0553	0.3734	0.6223
Brugia malayi	Cathepsin L-like precursor	0.0211	0.0347	0.0347
Echinococcus multilocularis	hexokinase type 2	0.0553	0.3734	0.2332
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0459	0.2803	0.2803
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.067	0.4891	0.3747
Schistosoma mansoni	cathepsin F (C01 family)	0.067	0.4891	0.4707
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Entamoeba histolytica	cysteine proteinase, putative	0.0459	0.2803	0.3182
Schistosoma mansoni	hexokinase	0.0553	0.3734	0.3509
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.067	0.4891	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0361	0.1829	0.1536
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Loa Loa (eye worm)	hexokinase	0.0347	0.1694	0.1694
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Brugia malayi	Hexokinase family protein	0.0347	0.1694	0.1694
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Echinococcus granulosus	hexokinase	0.0553	0.3734	0.2332
Trypanosoma cruzi	cysteine proteinase, putative	0.0361	0.1829	0.1536
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.067	0.4891	1
Toxoplasma gondii	hexokinase	0.0553	0.3734	0.4149
Plasmodium vivax	vivapain-2	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.067	0.4891	0.4891
Treponema pallidum	hexokinase (hxk)	0.0553	0.3734	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0347	0.0347
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Onchocerca volvulus		0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0459	0.2803	0.2803
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0361	0.1829	0.1536
Trypanosoma brucei	hexokinase	0.0553	0.3734	0.6223
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0361	0.1829	0.1536
Plasmodium vivax	vivapain-1	0.0361	0.1829	0.3262
Brugia malayi	Papain family cysteine protease containing protein	0.067	0.4891	0.4891
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Echinococcus multilocularis	cysteine protease	0.067	0.4891	0.3747
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Entamoeba histolytica	hexokinase 1	0.0553	0.3734	0.6223
Brugia malayi	cathepsin F-like cysteine proteinase	0.0211	0.0347	0.0347
Giardia lamblia	Cathepsin B precursor	0.047	0.2914	0.5
Loa Loa (eye worm)	ctsf protein	0.067	0.4891	0.4891
Toxoplasma gondii	cathepsin CPL	0.067	0.4891	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.067	0.4891	0.3747
Onchocerca volvulus		0.067	0.4891	1
Trypanosoma cruzi	hexokinase, putative	0.0553	0.3734	0.3509
Entamoeba histolytica	cysteine protease, putative	0.067	0.4891	1
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Onchocerca volvulus		0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 103 %	Agonist activity at glucocorticoid receptor in human A549 cells by NFkappaB transrepression assay relative to Dexamethasone	ChEMBL.	21257309
Activity (functional)	= 111 %	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
IC50 (functional)	= 7.3	Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity	ChEMBL.	21257309
IC50 (binding)	= 7.5	Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor	ChEMBL.	21257309
IC50 (functional)	= 8.6	Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay	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: CHEMBL1668090

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 1507694