TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.858 | Formula: C19H16ClFN2O4S
H donors: 1 H acceptors: 4 LogP: 3.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@](S(=O)(=O)c1ccccc1)([C@H]1Cc2c(C1)c1c([nH]2)ccc(n1)Cl)F
InChi: 1S/C19H16ClFN2O4S/c1-27-18(24)19(21,28(25,26)12-5-3-2-4-6-12)11-9-13-15(10-11)22-14-7-8-16(20)23-17(13)14/h2-8,11,22H,9-10H2,1H3/t11-,19+/m1/s1
InChiKey: QUJZEJMHCCGRNR-WYRIXSBYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 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
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
Onchocerca volvulus	Bile acid receptor homolog	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
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
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0052	0.1832	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0052	0.1832	1
Brugia malayi	RNA binding protein	0.0074	0.296	0.296
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0052	0.1832	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.023	0.0777
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2133	0.2133
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Echinococcus granulosus	GPCR family 2	0.0018	0.0043	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.023	0.023
Brugia malayi	TAR-binding protein	0.0074	0.296	0.296
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.023	0.023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.023	0.023
Brugia malayi	nuclear receptor NHR-88	0.0022	0.023	0.023
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0043	0.0146
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0052	0.1832	0.6187
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.023	0.023
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.296	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0052	0.1832	0.6187
Trypanosoma cruzi	target of rapamycin kinase 3	0.0042	0.127	0.6934
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.023	0.0777
Loa Loa (eye worm)	phosphatidylinositol 3	0.0052	0.1832	0.1832
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0042	0.127	0.6934
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.296	0.296
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.023	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.023	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0564	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0723	0.3945
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.023	0.023
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.023	0.0777
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.023	0.0777
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0043	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.023	0.023
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0052	0.1832	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.1268	0.6922
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.2133	0.2133
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0865	0.4722
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.023	0.0777
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.023	0.023
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.296	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.023	0.0777
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0025	0.0379	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0562	0.3066
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0022	0.022	0.1204
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0052	0.1832	0.5
Brugia malayi	nuclear hormone receptor	0.0022	0.023	0.023
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.1832	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.023	0.023
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0043	0.0043
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.023	0.0777
Schistosoma mansoni	coup transcription factor	0.0022	0.023	0.0777
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.023	0.0777
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0043	0.0146
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0723	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0562	0.3066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.1268	0.6922
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.023	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.1832	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.023	0.023
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.1832	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.023	0.0777
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.023	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.023	0.023
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.023	0.023
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0043	0.0146
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.023	0.0777
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.023	0.0777
Echinococcus granulosus	tar DNA binding protein	0.0074	0.296	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.1268	0.6922
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.1832	0.1832
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0924	0.5047
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.296	0.296
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0052	0.1832	0.6187
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0706	0.3855
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.296	0.296
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0043	0.0043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.0018	0.0043	0.0146
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0043	0.0043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0564	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0043	0.0146
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.023	0.0777
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.2133	0.2133
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.2133	0.2133
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.023	0.0777
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.023	0.023
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0052	0.1832	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0052	0.1832	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Schistosoma mansoni	hypothetical protein	0.004	0.1166	0.3937
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.023	0.0777
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.023	0.023
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.023	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Giardia lamblia	GTOR	0.0052	0.1832	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.023	0.0777
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.296	1
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.023	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0723	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.1268	0.6922
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.296	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0564	0.3078
Loa Loa (eye worm)	hypothetical protein	0.004	0.1166	0.1166
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.023	0.0777
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.023	0.023
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.023	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0562	0.3066
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0042	0.127	0.6934
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Loa Loa (eye worm)	RNA binding protein	0.0074	0.296	0.296
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.1166	0.1166
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.296	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0052	0.1832	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.023	0.0777
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.296	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.1125	0.6145
Schistosoma mansoni	hypothetical protein	0.0018	0.0043	0.0146
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.023	0.023
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.023	0.0777
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.023	0.0777
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.023	0.0777
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0043	0.0146
Schistosoma mansoni	hypothetical protein	0.0018	0.0043	0.0146
Brugia malayi	steroid hormone receptor	0.0022	0.023	0.023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0564	0.3078
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.023	0.0777
Schistosoma mansoni	hypothetical protein	0.0018	0.0043	0.0146
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.023	0.0777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.1268	0.6922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.1429	0.78
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.023	0.023
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.023	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0706	0.3855
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0039	0.1125	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.37 uM	Transactivation of LXRbeta	ChEMBL.	19231176
EC50 (binding)	= 4.23 uM	Transactivation of LXRalpha	ChEMBL.	19231176
IC50 (binding)	= 0.4 uM	Binding affinity to LXRbeta	ChEMBL.	19231176
IC50 (binding)	= 2.58 uM	Binding affinity to LXRalpha	ChEMBL.	19231176

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: CHEMBL454622

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 1181355