TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 481.156 | Formula: C22H13Cl4NO3
H donors: 1 H acceptors: 3 LogP: 6.83 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)CCc1cccc(c1)N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl
InChi: 1S/C22H13Cl4NO3/c23-17-15-16(18(24)20(26)19(17)25)22(30)27(21(15)29)13-5-1-3-11(9-13)7-8-12-4-2-6-14(28)10-12/h1-6,9-10,28H,7-8H2
InChiKey: CWOZAVNAEIIMQN-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 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Brugia malayi	ecdysteroid receptor	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
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0535	1
Schistosoma mansoni	hypothetical protein	0.0047	0.1522	0.374
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.019	0.8147	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.0802	0.1856
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0535	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0535	0.2247
Echinococcus granulosus	GPCR family 2	0.0031	0.0802	0.0716
Brugia malayi	Transient-receptor-potential like protein	0.0037	0.1047	0.1047
Brugia malayi	ecdysteroid receptor	0.0197	0.8494	0.8494
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0037	0.1047	0.0964
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0092	0.0092
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.019	0.8147	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0802	0.0802
Schistosoma mansoni	transient receptor potential channel	0.0065	0.2369	0.5956
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0564	0.0564
Brugia malayi	intermediate filament protein	0.0026	0.0564	0.0564
Brugia malayi	hypothetical protein	0.0017	0.0115	0.0115
Echinococcus granulosus	TRP transient receptor potential channel	0.0037	0.1047	0.0964
Brugia malayi	MH2 domain containing protein	0.0121	0.4964	0.4964
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0092	0.0092
Schistosoma mansoni	hypothetical protein	0.0031	0.0802	0.1856
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1522	0.374
Echinococcus multilocularis	transient receptor potential ion channel A	0.0095	0.3762	0.3704
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.2487	0.2487
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.019	0.8147	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3939	0.3939
Schistosoma mansoni	hypothetical protein	0.0031	0.0802	0.1856
Schistosoma mansoni	transient receptor potential channel	0.0065	0.2369	0.5956
Onchocerca volvulus		0.019	0.8147	0.9562
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.2061	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0542	0.0542
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.019	0.8147	0.8147
Echinococcus granulosus	short transient receptor potential channel 6	0.0065	0.2369	0.2298
Onchocerca volvulus		0.0047	0.1522	0.1208
Echinococcus multilocularis	lamin dm0	0.0026	0.0564	0.0476
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0092	0.0092
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.2061	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3914	0.3914
Onchocerca volvulus	Bile acid receptor homolog	0.0197	0.8494	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.4964	0.4964
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.019	0.8147	0.5
Brugia malayi	hypothetical protein	0.0153	0.6456	0.6456
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0802	0.0716
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1522	0.1522
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0564	0.0564
Echinococcus granulosus	short transient receptor potential channel 6	0.0065	0.2369	0.2298
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.019	0.8147	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0802	0.0716
Brugia malayi	hypothetical protein	0.0026	0.0535	0.0535
Echinococcus granulosus	lamin dm0	0.0026	0.0564	0.0476
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.019	0.8147	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0802	0.1856
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0802	0.0802
Echinococcus granulosus	intermediate filament protein	0.0026	0.0564	0.0476
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.3939	0.3939
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0131	0.5435	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0535	0.2247
Echinococcus multilocularis	musashi	0.0026	0.0564	0.0476
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.4964	0.4964
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0535	0.2247
Echinococcus granulosus	transient receptor potential ion channel A	0.0095	0.3762	0.3704
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0535	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.6456	0.6456
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0895	0.0895
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.3939	0.3939
Leishmania major	hypothetical protein, conserved	0.0026	0.0535	0.2247
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.019	0.8147	0.8147
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0564	0.0564
Echinococcus granulosus	transient receptor potential gamma protein	0.0099	0.3914	0.3858
Schistosoma mansoni	lamin	0.0026	0.0564	0.1234
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0802	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0802	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0535	0.0535
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0802	0.0802
Echinococcus multilocularis	short transient receptor potential channel 6	0.0065	0.2369	0.2298
Echinococcus multilocularis	transient receptor potential gamma protein	0.0099	0.3914	0.3858
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0535	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.019	0.8147	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0564	0.0564
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0564	0.1234
Schistosoma mansoni	lamin	0.0026	0.0564	0.1234
Echinococcus granulosus	lamin	0.0026	0.0564	0.0476
Schistosoma mansoni	hypothetical protein	0.0068	0.2487	0.6265
Leishmania major	hypothetical protein, conserved	0.0059	0.2061	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.3939	0.3939
Echinococcus multilocularis	lamin	0.0026	0.0564	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0197	0.8494	0.8494
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.019	0.8147	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0802	0.0716
Echinococcus multilocularis	short transient receptor potential channel 6	0.0065	0.2369	0.2298
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.019	0.8147	1
Schistosoma mansoni	transient receptor potential channel 4	0.0099	0.3914	1
Schistosoma mansoni	transient receptor potential channel	0.0099	0.3914	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0802	0.0716
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2487	0.2487
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.019	0.8147	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.2217	0.2217
Onchocerca volvulus		0.0153	0.6456	0.7431
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.2061	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1047	0.1047

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.6 uM	Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay	ChEMBL.	19539483
IC50 (functional)	> 30 uM	Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay	ChEMBL.	19539483
Inhibition (binding)		Inhibition of Influenza A (A/PR/8/34/ (H1N1)) RNA polymerase acidin protein endonuclease PA domain assessed as M13mp18 ss DNA at 1 uM	ChEMBL.	20538468
Inhibition (binding)		Inhibition of Influenza A (A/PR/8/34/ (H1N1)) RNA polymerase acidin protein endonuclease PA domain assessed as M13mp18 ss DNA at 10 uM	LITERATURE.	20538468
Inhibition (functional)	= 9 %	Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity at 10 uM by luciferase reporter gene assay	ChEMBL.	19539483
Inhibition (functional)	= 70 %	Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity at 10 uM by luciferase reporter gene assay	ChEMBL.	19539483

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: CHEMBL573383

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 1075297