TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.586 | Formula: C24H31N3O3S
H donors: 0 H acceptors: 3 LogP: 2.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)CN(S(=O)(=O)Cc1ccccc1)C1CCC1
InChi: 1S/C24H31N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24-8-5-9-24)31(29,30)19-22-6-3-2-4-7-22/h2-4,6-7,10-13,24H,5,8-9,14-19H2,1H3
InChiKey: KIHDXHLXSMPQSN-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 1, group H, member 4	Starlite/ChEMBL	References
Homo sapiens	RAR-related orphan receptor C	Starlite/ChEMBL	References
Homo sapiens	RAR-related orphan receptor B	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 2	Starlite/ChEMBL	References
Homo sapiens	RAR-related orphan receptor A	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group I, member 2	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Ecdysone-induced protein 78C, putative	Get druggable targets OG5_134341	All targets in OG5_134341
Brugia malayi	steroid hormone receptor	Get druggable targets OG5_134341	All targets in OG5_134341
Echinococcus granulosus	thyroid hormone receptor alpha	Get druggable targets OG5_134341	All targets in OG5_134341
Loa Loa (eye worm)	steroid hormone receptor	Get druggable targets OG5_134341	All targets in OG5_134341
Onchocerca volvulus	Bile acid receptor homolog	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	Get druggable targets OG5_134445	All targets in OG5_134445
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	FTZ F1 nuclear receptor protein	RAR-related orphan receptor B	459 aa	403 aa	24.6 %
Brugia malayi	ecdysteroid receptor	nuclear receptor subfamily 1, group I, member 2	434 aa	427 aa	25.1 %
Echinococcus granulosus	ecdysone induced protein 78C	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %
Brugia malayi	photoreceptor-specific nuclear receptor	nuclear receptor subfamily 1, group H, member 3	387 aa	321 aa	28.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0644	0.0576
Brugia malayi	hypothetical protein	0.0048	0.1306	0.1259
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0083	0.2638	0.3526
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.1713	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0035	0.0774	0.0791
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0035	0.0774	0.2873
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0083	0.2638	0.2633
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0083	0.2638	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0644	0.0659
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0035	0.0774	0.1013
Schistosoma mansoni	nuclear hormone receptor	0.0035	0.0774	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0772	0.0645
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0083	0.2638	0.2698
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.1713	0.2279
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0083	0.2638	0.3526
Brugia malayi	Pre-SET motif family protein	0.0035	0.0772	0.0708
Schistosoma mansoni	zinc finger protein	0.0035	0.0774	0.0651
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0724	0.0945
Brugia malayi	steroid hormone receptor	0.0256	0.9307	0.9513
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0083	0.2638	0.3526
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0644	0.0659
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0083	0.2638	0.2633
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0083	0.2638	0.3526
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0035	0.0774	0.0791
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0306	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0083	0.2638	0.2698
Brugia malayi	nuclear receptor NHR-88	0.0083	0.2638	0.2633
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0772	0.2869
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0083	0.2638	0.2633
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0048	0.1306	0.4909
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0772	0.079
Giardia lamblia	Kinase, CMGC MAPK	0.0059	0.1713	0.5
Onchocerca volvulus		0.0035	0.0774	0.0139
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.1713	0.6464
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0022	0.0022
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0035	0.0774	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0083	0.2638	0.3526
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0772	0.2869
Echinococcus multilocularis	musashi	0.0031	0.0644	0.2377
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0083	0.2638	0.2633
Schistosoma mansoni	hypothetical protein	0.006	0.1747	0.5532
Echinococcus granulosus	lamin	0.0031	0.0644	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1306	0.1336
Brugia malayi	nuclear hormone receptor	0.0035	0.0774	0.071
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0083	0.2638	1
Onchocerca volvulus		0.0035	0.0772	0.0137
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0035	0.0774	0.2873
Brugia malayi	Nuclear hormone receptor-like 1	0.0048	0.1306	0.1259
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.1713	0.2279
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0035	0.0774	0.2873
Brugia malayi	nuclear receptor RXR	0.0035	0.0774	0.071
Schistosoma mansoni	thyroid hormone receptor	0.0083	0.2638	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0048	0.1306	0.3322
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0086	0.0088
Brugia malayi	MAP kinase sur-1	0.0059	0.1713	0.1679
Loa Loa (eye worm)	hypothetical protein	0.0268	0.9778	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0083	0.2638	0.2633
Schistosoma mansoni	coup transcription factor	0.0083	0.2638	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0083	0.2638	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0622	0.0636
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0035	0.0774	0.071
Onchocerca volvulus		0.0083	0.2638	0.2132
Brugia malayi	Nuclear hormone receptor-like 1	0.0048	0.1306	0.1259
Echinococcus granulosus	FTZ F1 alpha	0.0083	0.2638	0.3526
Schistosoma mansoni	nuclear receptor	0.0035	0.0774	0.0651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0083	0.2638	0.2698
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0035	0.0774	0.071
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0048	0.1306	0.3322
Schistosoma mansoni	RAR-like nuclear receptor	0.0083	0.2638	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0035	0.0774	0.0651
Brugia malayi	Nuclear hormone receptor E75	0.0035	0.0774	0.071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0083	0.2638	0.2633
Onchocerca volvulus		0.0035	0.0774	0.0139
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0306	0.0227
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.1713	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0083	0.2638	0.2633
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.1713	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0083	0.2638	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0083	0.2638	0.3526
Echinococcus granulosus	thyroid hormone receptor alpha	0.0207	0.7442	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Onchocerca volvulus	Bile acid receptor homolog	0.0268	0.9778	0.9763
Brugia malayi	nuclear receptor RXR	0.0048	0.1306	0.1259
Echinococcus multilocularis	nuclear receptor nhr 48	0.0035	0.0774	0.2873
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0772	0.0645
Trichomonas vaginalis	set domain proteins, putative	0.0274	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Brugia malayi	hypothetical protein	0.0048	0.1306	0.1259
Brugia malayi	nuclear receptor NHR-88	0.0035	0.0774	0.071
Echinococcus granulosus	ecdysone induced protein 78C	0.0083	0.2638	0.3526
Schistosoma mansoni	nuclear receptor	0.0035	0.0774	0.0651
Brugia malayi	hypothetical protein	0.0035	0.0774	0.071
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Loa Loa (eye worm)	DR-78	0.0035	0.0774	0.0791
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0083	0.2638	0.2633
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1306	0.1336
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0644	0.0659
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0083	0.2638	0.2698
Echinococcus multilocularis	lamin dm0	0.0031	0.0644	0.2377
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0083	0.2638	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0048	0.1306	0.1336
Brugia malayi	nuclear receptor NHR-67	0.0035	0.0774	0.071
Brugia malayi	nuclear hormone receptor	0.0083	0.2638	0.2633
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.1713	0.1752
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0035	0.0774	0.0651
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0083	0.2638	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1306	0.1336
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.1713	0.5361
Schistosoma mansoni	nuclear receptor nhr-48	0.0035	0.0774	0.0651
Trypanosoma brucei	protein kinase, putative	0.0059	0.1713	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0083	0.2638	0.2698
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0083	0.2638	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0083	0.2638	0.2633
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Onchocerca volvulus	Protein ultraspiracle homolog	0.0083	0.2638	0.2132
Brugia malayi	photoreceptor-specific nuclear receptor	0.0083	0.2638	0.2633
Brugia malayi	conserved hypotetical protein	0.0035	0.0774	0.071
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0035	0.0774	0.1013
Schistosoma mansoni	nuclear hormone receptor	0.0083	0.2638	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0306	0.0313
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0083	0.2638	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Plasmodium vivax	SET domain protein, putative	0.0035	0.0772	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1306	0.1336
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0083	0.2638	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0035	0.0774	0.1013
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0083	0.2638	0.2698
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0083	0.2638	0.2633
Echinococcus granulosus	lamin dm0	0.0031	0.0644	0.0838
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0083	0.2638	0.2633
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0083	0.2638	1
Loa Loa (eye worm)	CYP4Cod1	0.0022	0.0306	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Brugia malayi	Nuclear hormone receptor E75	0.0035	0.0774	0.071
Brugia malayi	intermediate filament protein	0.0031	0.0644	0.0576
Brugia malayi	Pre-SET motif family protein	0.0241	0.8718	0.8906
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0306	0.0313
Echinococcus granulosus	nuclear receptor nhr 48	0.0035	0.0774	0.1013
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0083	0.2638	0.2633
Brugia malayi	Steroid receptor seven-up type 2	0.0083	0.2638	0.2633
Brugia malayi	ecdysteroid receptor	0.0268	0.9778	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0048	0.1306	0.1731
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.2638	0.2633
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0083	0.2638	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0241	0.8718	0.8916
Echinococcus multilocularis	FTZ F1 alpha	0.0083	0.2638	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0772	0.0645
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.1713	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0083	0.2638	0.2698
Schistosoma mansoni	thyroid hormone receptor	0.0083	0.2638	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0083	0.2638	0.2633
Brugia malayi	ecdysone receptor	0.0035	0.0774	0.071
Brugia malayi	tailless protein	0.0035	0.0774	0.071
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0083	0.2638	1
Schistosoma mansoni	nuclear hormone receptor	0.0035	0.0774	0.0651
Echinococcus multilocularis	ecdysone induced protein 78C	0.0083	0.2638	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0083	0.2638	0.3526
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0774	0.0791
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0022	0.0306	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.1713	1
Echinococcus granulosus	intermediate filament protein	0.0031	0.0644	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2638	0.2698
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0772	0.0645
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0772	0.1011
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.1713	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0083	0.2638	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1306	0.1336
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.1713	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0083	0.2638	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0035	0.0774	0.071
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0083	0.2638	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0035	0.0774	0.0791
Echinococcus multilocularis	lamin	0.0031	0.0644	0.2377
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0035	0.0774	0.2873
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0035	0.0774	0.0139
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0083	0.2638	0.2132
Brugia malayi	nuclear hormone receptor family member odr-7	0.0035	0.0774	0.071
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0035	0.0774	0.2873
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.1713	0.6464
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.1713	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0035	0.0774	0.1013
Brugia malayi	hypothetical protein	0.0035	0.0774	0.071
Loa Loa (eye worm)	steroid hormone receptor	0.0256	0.9307	0.9518

Activities

Activity type	Activity value	Assay description	Source	Reference
%max (functional)	= 95 %	Antiinflammatory activity in human PBMC assessed as inhibition of IL-17 production after 48 hrs by Sandwich ELISA relative to control	ChEMBL.	25017032
EC50 (binding)	= 0.03 uM	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis	ChEMBL.	25017032
EC50 (binding)	= 0.13 uM	Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
EC50 (functional)	= 0.8 uM	Antiinflammatory activity in human PBMC assessed as inhibition of IL-17 production after 48 hrs by Sandwich ELISA	ChEMBL.	25017032
EC50 (binding)	> 10 uM	Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
EC50 (binding)	> 10 uM	Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
EC50 (binding)	> 10 uM	Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
EC50 (binding)	> 10 uM	Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
EC50 (binding)	> 10 uM	Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
EC50 (binding)	> 10 uM	Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay	ChEMBL.	25017032
Efficacy (binding)	= 97 %	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis relative to apo-RORc ligand binding domain	ChEMBL.	25017032
IC50 (binding)	= 29 nM	In Vitro Assay	BINDINGDB.	No reference
Inhibition (ADMET)		Inhibition of CYP2D6 (unknown origin) at 10 uM	ChEMBL.	25017032
Inhibition (ADMET)		Inhibition of CYP2C9 (unknown origin) at 10 uM	ChEMBL.	25017032
Inhibition (ADMET)		Inhibition of CYP3A4 (unknown origin) at 10 uM	ChEMBL.	25017032
Inhibition (ADMET)		Inhibition of CYP2C19 (unknown origin) at 10 uM	ChEMBL.	25017032
Inhibition (ADMET)		Inhibition of CYP1A2 (unknown origin) at 10 uM	ChEMBL.	25017032

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25017032

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: CHEMBL3317836

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 922112