TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.833 | Formula: C17H16ClF3N2O4S
H donors: 2 H acceptors: 4 LogP: 3.12 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@](C(F)(F)F)(O)C)Nc1ccc(cc1Cl)N(S(=O)(=O)c1ccccc1)C
InChi: 1S/C17H16ClF3N2O4S/c1-16(25,17(19,20)21)15(24)22-14-9-8-11(10-13(14)18)23(2)28(26,27)12-6-4-3-5-7-12/h3-10,25H,1-2H3,(H,22,24)/t16-/m0/s1
InChiKey: LRIXMTVCKAOMMS-INIZCTEOSA-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 3	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 1, group H, member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0196	0.2797	0.2773
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0294	1
Schistosoma mansoni	Smad4	0.0036	0.0072	0.0056
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0614	0.0614
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0196	0.2797	0.2797
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0197	0.2801	0.2801
Brugia malayi	Latrophilin receptor protein 2	0.0196	0.2797	0.2797
Brugia malayi	MH2 domain containing protein	0.0036	0.0072	0.0072
Echinococcus multilocularis	smad	0.0036	0.0072	0.0135
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.0034	0.0034
Brugia malayi	RNA binding protein	0.0068	0.0614	0.0614
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0614	0.0874
Loa Loa (eye worm)	MH2 domain-containing protein	0.0526	0.8389	0.8383
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0294	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0614	0.0874
Schistosoma mansoni	smad	0.0036	0.0072	0.0056
Schistosoma mansoni	hypothetical protein	0.0196	0.2797	0.4166
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0197	0.2801	0.4172
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0294	0.0261
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0034	0.0034	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0036	0.0072	0.0135
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0614	0.0582
Echinococcus multilocularis	Smad4	0.0036	0.0072	0.0135
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0294	1
Schistosoma mansoni	hypothetical protein	0.0196	0.2797	0.4166
Loa Loa (eye worm)	hypothetical protein	0.0154	0.2077	0.205
Brugia malayi	MH2 domain containing protein	0.0036	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2977	0.2953
Brugia malayi	MH1 domain containing protein	0.0036	0.0072	0.0072
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0036	0.0072	0.0135
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0614	0.0582
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0197	0.2801	1
Onchocerca volvulus	Bile acid receptor homolog	0.0207	0.2977	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0614	0.0874
Schistosoma mansoni	hypothetical protein	0.0424	0.6666	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.0294	1
Schistosoma mansoni	smad1 5 8 and	0.0036	0.0072	0.0056
Loa Loa (eye worm)	transcription factor SMAD2	0.0526	0.8389	0.8383
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0197	0.2801	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0036	0.0072	0.0056
Schistosoma mansoni	smad1 5 8 and	0.0036	0.0072	0.0056
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0036	0.0072	0.0135
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0196	0.2797	0.9987
Loa Loa (eye worm)	MH2 domain-containing protein	0.0036	0.0072	0.0038
Echinococcus granulosus	GPCR family 2	0.0196	0.2797	0.9987
Schistosoma mansoni	smad1 5 8 and	0.0036	0.0072	0.0056
Brugia malayi	hypothetical protein	0.0154	0.2077	0.2077
Echinococcus granulosus	Smad4	0.0036	0.0072	0.0135
Schistosoma mansoni	hypothetical protein	0.0196	0.2797	0.4166
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0294	1
Loa Loa (eye worm)	hypothetical protein	0.0424	0.6666	0.6655
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0614	0.0582
Brugia malayi	isocitrate dehydrogenase	0.0034	0.0034	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0196	0.2797	0.2773
Echinococcus granulosus	smad	0.0036	0.0072	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0621	1	1
Brugia malayi	Smad1	0.0036	0.0072	0.0072
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0196	0.2797	0.9987
Echinococcus granulosus	mothers against decapentaplegic 5	0.0036	0.0072	0.0135
Schistosoma mansoni	hypothetical protein	0.0196	0.2797	0.4166
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0197	0.2801	1
Loa Loa (eye worm)	Smad1	0.0036	0.0072	0.0038
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.0294	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0036	0.0072	0.0038
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0197	0.2801	0.4172
Brugia malayi	hypothetical protein	0.0049	0.0294	0.0294
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0197	0.2801	1
Echinococcus multilocularis	GPCR, family 2	0.0196	0.2797	0.9987
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0196	0.2797	0.9987
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0196	0.2797	0.9987
Brugia malayi	ecdysteroid receptor	0.0207	0.2977	0.2977
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0614	0.0874
Brugia malayi	MH1 domain containing protein	0.0036	0.0072	0.0072
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0197	0.2801	0.4172
Brugia malayi	latrophilin 2 splice variant baaae	0.0424	0.6666	0.6666
Echinococcus granulosus	tar DNA binding protein	0.0068	0.0614	0.2096
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0614	0.0874
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0197	0.2801	0.2776
Leishmania major	hypothetical protein, conserved	0.0049	0.0294	1
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.0614	0.2096
Brugia malayi	TAR-binding protein	0.0068	0.0614	0.0614
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0621	1	1
Brugia malayi	MH2 domain containing protein	0.0526	0.8389	0.8389
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0621	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.0294	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.959 uM	Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay	ChEMBL.	19264481
EC50 (binding)	= 1.9 uM	Agonist activity at LXRbeta ligand binding domain by FRET based SRC1 recruitment assay	ChEMBL.	19264481
EC50 (binding)	= 3.3 uM	Agonist activity at LXRalpha ligand binding domain by FRET based SRC1 recruitment assay	ChEMBL.	19264481
EC50 (functional)	= 5 uM	Agonist activity at human LXRalpha expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay	ChEMBL.	19264481

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: CHEMBL492798

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 992154