TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.598 | Formula: C24H30N6O4S
H donors: 4 H acceptors: 5 LogP: 2.29 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H](NS(=O)(=O)C1CC1)CNc1cc(C)cc2c1cnn2c1cccc(c1)C(=O)N[C@H](C(=O)N)C
InChi: 1S/C24H30N6O4S/c1-14-9-21(26-12-15(2)29-35(33,34)19-7-8-19)20-13-27-30(22(20)10-14)18-6-4-5-17(11-18)24(32)28-16(3)23(25)31/h4-6,9-11,13,15-16,19,26,29H,7-8,12H2,1-3H3,(H2,25,31)(H,28,32)/t15-,16-/m0/s1
InChiKey: VBDSLUKPCWJTPR-HOTGVXAUSA-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	0.0459	0.2803	0.2803
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Echinococcus granulosus	hexokinase	0.0553	0.3734	0.2332
Echinococcus multilocularis	cysteine protease	0.067	0.4891	0.3747
Echinococcus multilocularis	hexokinase	0.0553	0.3734	0.2332
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Schistosoma mansoni	cathepsin F (C01 family)	0.067	0.4891	0.4707
Loa Loa (eye worm)	hexokinase	0.0553	0.3734	0.3734
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0361	0.1829	0.1536
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0361	0.1829	0.1536
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Loa Loa (eye worm)	hexokinase	0.0553	0.3734	0.3734
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Plasmodium vivax	vivapain-1	0.0361	0.1829	0.3262
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0361	0.1829	0.1536
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0459	0.2803	0.2803
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0459	0.2803	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Leishmania major	cysteine peptidase A (CPA)	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Toxoplasma gondii	hexokinase	0.0553	0.3734	0.4149
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.067	0.4891	1
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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Brugia malayi	Cathepsin L-like precursor	0.0211	0.0347	0.0347
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
Treponema pallidum	hexokinase (hxk)	0.0553	0.3734	0.5
Onchocerca volvulus		0.067	0.4891	1
Loa Loa (eye worm)	cathepsin B	0.047	0.2914	0.2914
Loa Loa (eye worm)	ctsf protein	0.067	0.4891	0.4891
Brugia malayi	Cathepsin L-like precursor	0.0459	0.2803	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0347	0.0347
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.067	0.4891	0.4891
Onchocerca volvulus	Cathepsin L homolog	0.067	0.4891	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.067	0.4891	0.3747
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.067	0.4891	0.3747
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Onchocerca volvulus		0.0553	0.3734	0.6382
Entamoeba histolytica	cysteine proteinase, putative	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0211	0.0347	0.0347
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.047	0.2914	0.3544
Schistosoma mansoni	cathepsin F (C01 family)	0.0459	0.2803	0.2545
Schistosoma mansoni	hexokinase	0.0553	0.3734	0.3509
Trypanosoma cruzi	cruzipain precursor, putative	0.067	0.4891	0.4707
Brugia malayi	cathepsin F-like cysteine proteinase	0.0211	0.0347	0.0347
Plasmodium vivax	vivapain-2	0.067	0.4891	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.047	0.2914	0.266
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Plasmodium falciparum	hexokinase	0.0553	0.3734	0.6223
Echinococcus multilocularis	hexokinase type 2	0.0553	0.3734	0.2332
Brugia malayi	cathepsin L-like precursor	0.0459	0.2803	0.2803
Brugia malayi	hexokinase	0.0553	0.3734	0.3734
Plasmodium vivax	hexokinase, putative	0.0553	0.3734	0.7455
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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0459	0.2803	0.3182
Leishmania major	hexokinase, putative	0.0553	0.3734	0.4149
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Brugia malayi	Hexokinase family protein	0.0553	0.3734	0.3734
Echinococcus multilocularis	hexokinase	0.0553	0.3734	0.2332
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
Plasmodium vivax	vivapain-3	0.0361	0.1829	0.3262
Onchocerca volvulus		0.0553	0.3734	0.6382
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.067	0.4891	0.4891
Echinococcus granulosus	hexokinase	0.0553	0.3734	0.2332
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
Leishmania major	hexokinase, putative	0.0553	0.3734	0.4149
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Brugia malayi	Papain family cysteine protease containing protein	0.0361	0.1829	0.1829
Echinococcus multilocularis	cathepsin L cysteine protease	0.067	0.4891	0.3747
Echinococcus granulosus	hexokinase	0.0553	0.3734	0.2332
Loa Loa (eye worm)	hypothetical protein	0.0377	0.1994	0.1994
Trypanosoma cruzi	cysteine peptidase, putative	0.067	0.4891	0.4707
Trypanosoma brucei	hexokinase	0.0553	0.3734	0.6223
Echinococcus multilocularis	cathepsin L cysteine protease	0.067	0.4891	0.3747
Plasmodium vivax	unspecified product	0.0361	0.1829	0.3262
Trypanosoma cruzi	hexokinase, putative	0.0553	0.3734	0.3509
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
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
Onchocerca volvulus		0.0553	0.3734	0.6382
Echinococcus multilocularis	hexokinase	0.0553	0.3734	0.2332
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0211	0.0347	0.0347
Brugia malayi	Cathepsin L-like precursor	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, cathepsin L-like cysteine peptidase	0.067	0.4891	1
Entamoeba histolytica	cysteine proteinase, putative	0.067	0.4891	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.067	0.4891	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0361	0.1829	0.1536
Entamoeba histolytica	hexokinase 1	0.0553	0.3734	0.6223
Onchocerca volvulus		0.067	0.4891	1
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
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Giardia lamblia	Cathepsin B precursor	0.047	0.2914	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.067	0.4891	1
Giardia lamblia	Cathepsin B precursor	0.047	0.2914	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0459	0.2803	0.3182
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
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0211	0.0347	0.0347
Onchocerca volvulus		0.067	0.4891	1
Trypanosoma cruzi	hexokinase, putative	0.0553	0.3734	0.3509
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
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.047	0.2914	0.266
Brugia malayi	Cathepsin L-like precursor	0.0459	0.2803	0.2803
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0361	0.1829	0.1536
Echinococcus granulosus	cathepsin L cysteine proteinase	0.067	0.4891	0.3747
Entamoeba histolytica	hexokinase 2	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
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Brugia malayi	Papain family cysteine protease containing protein	0.067	0.4891	0.4891
Loa Loa (eye worm)	hexokinase type II	0.0553	0.3734	0.3734
Echinococcus granulosus	hexokinase type 2	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
Onchocerca volvulus		0.067	0.4891	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.067	0.4891	0.3747
Onchocerca volvulus		0.0459	0.2803	0.347
Onchocerca volvulus	Cathepsin L homolog	0.067	0.4891	1
Loa Loa (eye worm)	fibroinase	0.067	0.4891	0.4891
Trypanosoma brucei	hexokinase	0.0553	0.3734	0.6223
Onchocerca volvulus		0.067	0.4891	1
Schistosoma mansoni	cathepsin F (C01 family)	0.067	0.4891	0.4707
Echinococcus granulosus	cathepsin l1	0.067	0.4891	0.3747
Echinococcus granulosus	cathepsin l1	0.0459	0.2803	0.1192
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Plasmodium vivax	vivapain-2	0.067	0.4891	1
Toxoplasma gondii	cathepsin CPL	0.067	0.4891	1
Entamoeba histolytica	cysteine protease, putative	0.067	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0459	0.2803	0.2803
Leishmania major	cathepsin L-like protease	0.067	0.4891	1
Trypanosoma brucei	hexokinase, putative	0.0553	0.3734	0.6223
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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.067	0.4891	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.067	0.4891	1
Trypanosoma cruzi	cysteine protease, putative	0.0361	0.1829	0.1536
Giardia lamblia	Cathepsin B precursor	0.047	0.2914	0.5
Loa Loa (eye worm)	hypothetical protein	0.0459	0.2803	0.2803
Onchocerca volvulus	Cathepsin F homolog	0.067	0.4891	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0361	0.1829	0.1536
Brugia malayi	Papain family cysteine protease containing protein	0.0361	0.1829	0.1829
Brugia malayi	Hexokinase family protein	0.0347	0.1694	0.1694
Loa Loa (eye worm)	cysteine protease	0.067	0.4891	0.4891
Brugia malayi	Cathepsin L-like precursor	0.067	0.4891	0.4891
Loa Loa (eye worm)	hypothetical protein	0.067	0.4891	0.4891
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
Onchocerca volvulus		0.067	0.4891	1
Onchocerca volvulus		0.067	0.4891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.067	0.4891	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 102 %	Agonist activity at glucocorticoid receptor in human A549 cells by NFkappaB transrepression assay relative to Dexamethasone	ChEMBL.	21257309
Activity (functional)	= 114 %	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)	= 6.7	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)	= 7.4	Displacement of fluorescent-labelled Dexamethasone from glucocorticoid receptor	ChEMBL.	21257309
IC50 (functional)	= 8.3	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: CHEMBL1668088

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 1507269