TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.517 | Formula: C25H29N3O2
H donors: 1 H acceptors: 2 LogP: 4.72 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cn1c(=O)[nH]c(c(c1=O)Cc1ccccc1)N1CCC(CC1)CCc1ccccc1
InChi: 1S/C25H29N3O2/c1-27-24(29)22(18-21-10-6-3-7-11-21)23(26-25(27)30)28-16-14-20(15-17-28)13-12-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H,26,30)
InChiKey: NZXRYFRYGARNIY-UHFFFAOYSA-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
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0114	0.3591	0.3591
Brugia malayi	ecdysone receptor	0.0092	0.1846	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0114	0.3591	0.3591
Schistosoma mansoni	nuclear hormone receptor	0.0092	0.1846	0.1669
Schistosoma mansoni	zinc finger protein	0.0092	0.1846	0.1669
Brugia malayi	protein-tyrosine kinase	0.0079	0.0803	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0114	0.3591	0.3591
Schistosoma mansoni	coup transcription factor	0.0195	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0195	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0114	0.3591	0.3591
Brugia malayi	SRC-1	0.0114	0.3591	0.3452
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Echinococcus granulosus	thyroid hormone receptor alpha	0.0092	0.1846	0.1846
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0114	0.3591	0.3591
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0103	0.2719	0.2561
Loa Loa (eye worm)	DR-78	0.0092	0.1846	0.1669
Echinococcus granulosus	ecdysone induced protein 78C	0.0195	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0092	0.1846	0.1669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0195	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0114	0.3591	0.3591
Echinococcus multilocularis	ecdysone induced protein 78C	0.0195	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0195	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0195	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0079	0.0803	0.0803
Echinococcus granulosus	nuclear receptor nhr 48	0.0092	0.1846	0.1846
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0092	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Brugia malayi	hypothetical protein	0.0092	0.1846	0.1669
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0195	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0114	0.3591	0.3591
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0195	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0195	1	1
Loa Loa (eye worm)	SRC-1	0.0114	0.3591	0.3452
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2719	0.2561
Loa Loa (eye worm)	nuclear hormone receptor	0.0092	0.1846	0.1669
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0092	0.1846	0.1846
Schistosoma mansoni	nuclear hormone receptor	0.0092	0.1846	0.1669
Onchocerca volvulus	Protein ultraspiracle homolog	0.0195	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0114	0.3591	0.3591
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0114	0.3591	0.3591
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2719	0.2561
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0195	1	1
Brugia malayi	nuclear receptor NHR-67	0.0092	0.1846	0.1669
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0092	0.1846	0.1846
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0195	1	1
Brugia malayi	conserved hypotetical protein	0.0092	0.1846	0.1669
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0079	0.0803	0.0803
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0195	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0114	0.3591	0.3591
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0092	0.1846	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Schistosoma mansoni	tyrosine kinase	0.0082	0.1015	0.082
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Brugia malayi	nuclear hormone receptor	0.0195	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0092	0.1846	0.1669
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0114	0.3591	0.3591
Schistosoma mansoni	nuclear receptor	0.0092	0.1846	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2719	0.2561
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0103	0.2719	0.2561
Brugia malayi	Nuclear hormone receptor-like 1	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Brugia malayi	steroid hormone receptor	0.0195	1	1
Brugia malayi	nuclear hormone receptor	0.0092	0.1846	0.1669
Echinococcus granulosus	tyrosine kinase	0.0079	0.0803	0.0803
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2719	0.2561
Brugia malayi	nuclear receptor NHR-88	0.0092	0.1846	0.1669
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0195	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0103	0.2719	0.2719
Brugia malayi	Nuclear hormone receptor E75	0.0092	0.1846	0.1669
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0079	0.0803	0.0803
Schistosoma mansoni	RAR-like nuclear receptor	0.0195	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0195	1	1
Brugia malayi	hypothetical protein	0.0103	0.2719	0.2561
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0195	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0082	0.1015	0.1015
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0114	0.3591	0.3591
Brugia malayi	nuclear receptor RXR	0.0103	0.2719	0.2561
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0092	0.1846	0.1846
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0195	1	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0079	0.0803	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Brugia malayi	nuclear hormone receptor family member odr-7	0.0092	0.1846	0.1669
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0082	0.1015	0.1015
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0103	0.2719	0.2561
Onchocerca volvulus		0.0195	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0195	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0195	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0195	1	1
Schistosoma mansoni	tyrosine kinase	0.0114	0.3591	0.3452
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0092	0.1846	0.1846
Echinococcus multilocularis	c src tyrosine kinase	0.0082	0.1015	0.1015
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0092	0.1846	0.1669
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0195	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0195	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0195	1	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0071	0.0213	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0195	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0195	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0195	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0195	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0079	0.0803	0.0803
Brugia malayi	Nuclear hormone receptor-like 1	0.0103	0.2719	0.2561
Echinococcus multilocularis	NCK adaptor protein	0.0071	0.0213	0.0213
Brugia malayi	hypothetical protein	0.0092	0.1846	0.1669
Echinococcus multilocularis	FTZ F1 alpha	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Schistosoma mansoni	tyrosine kinase	0.0114	0.3591	0.3452
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0195	1	1
Schistosoma mansoni	tyrosine kinase	0.0082	0.1015	0.082
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0071	0.0213	0.0213
Schistosoma mansoni	nuclear hormone receptor	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Schistosoma mansoni	nuclear receptor	0.0092	0.1846	0.1669
Onchocerca volvulus	Bile acid receptor homolog	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2719	0.2561
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0092	0.1846	0.1846
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0092	0.1846	0.1669
Echinococcus granulosus	FTZ F1 alpha	0.0195	1	1
Brugia malayi	hypothetical protein	0.0103	0.2719	0.2561
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0195	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0092	0.1846	0.1669
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0195	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0082	0.1015	0.082
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0195	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0195	1	1
Echinococcus granulosus	NCK adaptor protein	0.0071	0.0213	0.0213
Echinococcus multilocularis	nuclear receptor nhr 48	0.0092	0.1846	0.1846
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0195	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0195	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0114	0.3591	0.3591
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0195	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0195	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0103	0.2719	0.2719
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0092	0.1846	0.1846
Loa Loa (eye worm)	TK protein kinase	0.0079	0.0803	0.0603
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0092	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0082	0.1015	0.082
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0092	0.1846	0.1669
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0195	1	1
Loa Loa (eye worm)	hypothetical protein	0.0195	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0092	0.1846	0.1669
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0195	1	1
Brugia malayi	nuclear receptor NHR-88	0.0195	1	1
Brugia malayi	tailless protein	0.0092	0.1846	0.1669
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0114	0.3591	0.3591
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0092	0.1846	0.1846
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0195	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0195	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0195	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0082	0.1015	0.1015
Echinococcus granulosus	c src tyrosine kinase	0.0082	0.1015	0.1015
Brugia malayi	Nuclear hormone receptor-like 1	0.0103	0.2719	0.2561
Brugia malayi	nuclear receptor RXR	0.0092	0.1846	0.1669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0195	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0114	0.3591	0.3591
Schistosoma mansoni	thyroid hormone receptor	0.0195	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0092	0.1846	0.1669
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0114	0.3591	0.3591
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1846	0.1669
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0114	0.3591	0.3591

Activities

Activity type	Activity value	Assay description	Source	Reference
Fold change (binding)	> 40	Selectivity for GR over MR	ChEMBL.	17587578
Fold change (binding)	> 500	Selectivity for GR over PR	ChEMBL.	17587578
Ki (functional)		Antagonist activity at human GR	ChEMBL.	17587578
Ki (functional)	0	Antagonist activity at human GR	ChEMBL.	17587578
Ki (binding)	= 154 nM	Displacement of [3H]dexamethasone from human recombinant GR	ChEMBL.	17587578
Ki (binding)	= 154 nM	Displacement of [3H]dexamethasone from human recombinant GR	ChEMBL.	17587578

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: CHEMBL230885

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 430817