TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.025 | Formula: C24H23ClFNO4S2
H donors: 0 H acceptors: 4 LogP: 4.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Fc1cccc(c1CN(S(=O)(=O)C1CC1)Cc1ccc(cc1)c1cccc(c1)S(=O)(=O)C)Cl
InChi: 1S/C24H23ClFNO4S2/c1-32(28,29)21-5-2-4-19(14-21)18-10-8-17(9-11-18)15-27(33(30,31)20-12-13-20)16-22-23(25)6-3-7-24(22)26/h2-11,14,20H,12-13,15-16H2,1H3
InChiKey: JOWPSYJSSCKDIQ-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 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
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0155	0.224	0.4117
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0291	0.051
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0044	0.0254	0.2445
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0084	0.0971	0.161
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0291	0.0482
Brugia malayi	jmjC domain containing protein	0.0166	0.2441	0.428
Loa Loa (eye worm)	PHD-finger family protein	0.0088	0.1039	0.1723
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0285	0.0061
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0166	0.2441	0.4048
Brugia malayi	PHD-finger family protein	0.0088	0.1039	0.1822
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0028	0.0046
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0285	0.0061
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0044	0.0254	0.0421
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0287	0.4608	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.1594	0.2644
Schistosoma mansoni	phd/f-box containing protein	0.0044	0.0254	0.0421
Echinococcus multilocularis	peregrin	0.0088	0.1039	0.1723
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0291	0.0482
Loa Loa (eye worm)	jmjC domain-containing protein	0.0044	0.0254	0.0421
Echinococcus multilocularis	jumonji domain containing 1A	0.0044	0.0254	0.0421
Echinococcus granulosus	GPCR family 2	0.0032	0.0028	0.0046
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0028	0.0046
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0084	0.0971	0.1702
Brugia malayi	jmjC domain containing protein	0.0044	0.0254	0.0445
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0285	0.0061
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0044	0.0254	0.0342
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.1257	0.2204
Brugia malayi	RNA, U transporter 1	0.0097	0.1209	0.212
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0028	0.0046
Echinococcus multilocularis	lysine specific demethylase 5A	0.0166	0.2441	0.4048
Echinococcus multilocularis	importin subunit beta 1	0.0034	0.0074	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0971	0.161
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0291	0.0482
Onchocerca volvulus	Bile acid receptor homolog	0.0207	0.3179	0.847
Echinococcus granulosus	PHD finger protein rhinoceros	0.0088	0.1039	0.1723
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0587	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0291	0.0482
Echinococcus multilocularis	jumonji domain containing protein	0.0122	0.1658	0.2749
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.1257	0.2085
Echinococcus multilocularis	geminin	0.034	0.5561	0.9224
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Brugia malayi	jmjC domain containing protein	0.0348	0.5703	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0291	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0688	0.1141
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.224	0.3909
Plasmodium falciparum	phd finger protein, putative	0.0088	0.1039	1
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0028	0.0046
Schistosoma mansoni	hypothetical protein	0.0032	0.0028	0.0046
Loa Loa (eye worm)	jmjC domain-containing protein	0.0044	0.0254	0.0421
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0366	0.6029	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0028	0.0046
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.1594	0.2644
Echinococcus granulosus	JmjC domain containing protein 4	0.0044	0.0254	0.0421
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.224	0.3909
Leishmania major	mitochondrial DNA polymerase beta	0.0327	0.5336	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0327	0.5336	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2453	0.4068
Onchocerca volvulus	Alhambra homolog	0.0088	0.1039	0.2768
Plasmodium vivax	hypothetical protein, conserved	0.0088	0.1039	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0084	0.0971	0.161
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Schistosoma mansoni	hypothetical protein	0.034	0.5561	0.9224
Toxoplasma gondii	hypothetical protein	0.0053	0.0407	0.3916
Schistosoma mansoni	phosphatidylserine receptor	0.0044	0.0254	0.0421
Echinococcus multilocularis	phd:f box containing protein	0.0044	0.0254	0.0421
Echinococcus multilocularis	snurportin 1	0.0366	0.6029	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0028	0.0046
Schistosoma mansoni	jumonji domain containing protein	0.0044	0.0254	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0207	0.3179	0.5272
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1039	0.1723
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0291	0.0482
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0044	0.0254	0.1863
Schistosoma mansoni	jumonji domain containing protein	0.0288	0.4639	0.7696
Schistosoma mansoni	hypothetical protein	0.0032	0.0028	0.0046
Schistosoma mansoni	hypothetical protein	0.0032	0.0028	0.0046
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0028	0.0046
Brugia malayi	Bromodomain containing protein	0.0088	0.1039	0.1822
Schistosoma mansoni	hypothetical protein	0.0088	0.1039	0.1723
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0088	0.1039	0.1723
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0044	0.0254	0.2445
Schistosoma mansoni	protein phosphatase 2C	0.0044	0.0254	0.0421
Echinococcus granulosus	lysine specific demethylase 6a	0.0044	0.0254	0.0421
Brugia malayi	jmjC domain containing protein	0.0044	0.0254	0.0445
Schistosoma mansoni	importin beta-1	0.0034	0.0074	0.0123
Onchocerca volvulus		0.0239	0.3753	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0166	0.2441	0.4048
Echinococcus granulosus	geminin	0.034	0.5561	0.9224
Treponema pallidum	fructose-bisphosphate aldolase	0.0587	1	0.5
Plasmodium vivax	JmjC domain containing protein	0.0044	0.0254	0.2445
Echinococcus granulosus	phd:f box containing protein	0.0044	0.0254	0.0421
Schistosoma mansoni	hypothetical protein	0.034	0.5561	0.9224
Loa Loa (eye worm)	jmjC domain-containing protein	0.0182	0.2721	0.4514
Echinococcus granulosus	jumonji domain containing protein	0.0122	0.1658	0.2749
Brugia malayi	jmjC domain containing protein	0.0044	0.0254	0.0445
Toxoplasma gondii	HEAT repeat-containing protein	0.0034	0.0074	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0254	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0028	0.0046
Echinococcus granulosus	jumonji domain containing 1A	0.0044	0.0254	0.0421
Schistosoma mansoni	hypothetical protein	0.0366	0.6029	1
Onchocerca volvulus		0.0084	0.0971	0.2587
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0291	0.0482
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0028	0.0049
Brugia malayi	MH2 domain containing protein	0.0119	0.1594	0.2795
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.1257	0.2204
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0327	0.5336	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0327	0.5336	1
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0044	0.0254	0.0421
Echinococcus granulosus	L aminoadipate semialdehyde	0.0084	0.0971	0.161
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0287	0.4608	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Brugia malayi	Pre-SET motif family protein	0.021	0.3232	0.5666
Brugia malayi	jmjC domain containing protein	0.0044	0.0254	0.0445
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.0285	0.0401
Loa Loa (eye worm)	jmjC domain-containing protein	0.0044	0.0254	0.0421
Echinococcus granulosus	importin subunit beta 1	0.0034	0.0074	0.0123
Echinococcus granulosus	peregrin	0.0088	0.1039	0.1723
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0688	0.1206
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0088	0.1039	0.1723
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.0466	0.0417
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0287	0.4608	1
Plasmodium vivax	importin-beta 2, putative	0.0034	0.0074	0.0715
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0028	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0074	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0254	0.0421
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0348	0.5703	0.946
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0587	1	1
Brugia malayi	ecdysteroid receptor	0.0207	0.3179	0.5573
Echinococcus granulosus	snurportin 1	0.0366	0.6029	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.021	0.3232	0.536
Loa Loa (eye worm)	jmjC domain-containing protein	0.0166	0.2441	0.4048
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0044	0.0254	0.0421
Echinococcus multilocularis	JmjC domain containing protein 4	0.0044	0.0254	0.0421
Schistosoma mansoni	hypothetical protein	0.0068	0.0688	0.1141
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0291	0.0482
Echinococcus multilocularis	lysine specific demethylase 6a	0.0044	0.0254	0.0421
Loa Loa (eye worm)	hypothetical protein	0.01	0.1257	0.2085
Toxoplasma gondii	PHD-finger domain-containing protein	0.0088	0.1039	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0088	0.1039	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0587	1	1
Brugia malayi	Importin beta-1 subunit	0.0034	0.0074	0.013
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0166	0.2441	0.4048
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0348	0.5703	0.946

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 7	Agonist activity at LXRalpha ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay	ChEMBL.	20345102
EC50 (binding)	= 7.7	Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay	ChEMBL.	20345102
IC50 (binding)	= 8.2	Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay	ChEMBL.	20345102
Ratio (binding)	= 1	Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activity in african green monkey CV1 cells co-transfected with Gal4-SRC1 by luciferase reporter assay relative to T1317	ChEMBL.	20345102

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: CHEMBL1093840

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 1119342