TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.937 | Formula: C27H23ClN2O2
H donors: 0 H acceptors: 2 LogP: 6.29 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cnc2c(c1c1cccc(c1)Oc1cccc(c1)C(=O)N1CCCC1)cccc2Cl
InChi: 1S/C27H23ClN2O2/c1-18-17-29-26-23(11-6-12-24(26)28)25(18)19-7-4-9-21(15-19)32-22-10-5-8-20(16-22)27(31)30-13-2-3-14-30/h4-12,15-17H,2-3,13-14H2,1H3
InChiKey: ITROVDJOIPDCOB-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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134445	All targets in OG5_134445
Brugia malayi	ecdysteroid receptor	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
Schistosoma mansoni	hypothetical protein	0.004	0.0386	0.3426
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0156	0.062
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0156	0.1388
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0156	0.062
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0156	0.1388
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0495	0.1967
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0083	0.0328
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0479	0.0479
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0156	0.062
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0156	0.0156
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0156	0.062
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0156	0.0156
Treponema pallidum	DNA ligase (lig)	0.001	0	0.5
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0.00000034704	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0156	0.062
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0156	0.1388
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0083	0.0328
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0156	0.1388
Toxoplasma gondii	ATPase, AAA family protein	0.001	0.00000034704	1
Schistosoma mansoni	hypothetical protein	0.004	0.0386	0.3426
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0156	0.1388
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.1367	0.543
Giardia lamblia	Replication factor C, subunit 1	0.001	0.00000034704	0.5
Brugia malayi	hypothetical protein	0.0016	0.0083	0.0328
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0.00000034704	0.000008579
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0523	0.2078
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1106	0.4392
Schistosoma mansoni	patched 1	0.0041	0.0405	0.3595
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.1634	1
Brugia malayi	steroid hormone receptor	0.0022	0.0156	0.062
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0022	0.0156	0.062
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0405	0.1606
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0156	0.0156
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0156	0.1388
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0156	0.062
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0156	0.062
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0156	0.062
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.1125	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0495	0.0495
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0156	0.062
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1106	0.6771
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.0083	0.0328
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0733	0.0733
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0156	0.0156
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0156	0.062
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0156	0.062
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0405	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0156	0.0956
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.00000034704	0.000008579
Schistosoma mansoni	hypothetical protein	0.004	0.0386	0.3426
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0733	0.6517
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0733	0.2912
Onchocerca volvulus		0.0022	0.0156	0.062
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0733	0.6517
Onchocerca volvulus	Protein ultraspiracle homolog	0.0022	0.0156	0.062
Echinococcus granulosus	expressed conserved protein	0.0091	0.1032	0.6315
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0	0.5
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0405	0.2476
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0156	0.062
Trypanosoma cruzi	FHA domain containing protein, putative	0.001	0	0.5
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.00000034704	0.0000030844
Brugia malayi	CHE-14 protein	0.0041	0.0405	0.1606
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0156	0.1388
Chlamydia trachomatis	DNA ligase	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2518	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0733	0.6517
Brugia malayi	MH2 domain containing protein	0.0117	0.1367	0.543
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0733	0.4489
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0495	0.0495
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0156	0.0956
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0016	0.0083	0.0083
Onchocerca volvulus	Bile acid receptor homolog	0.0207	0.2518	1
Echinococcus granulosus	replication factor c subunit 1	0.001	0.00000034704	0.0000021245
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0156	0.0956
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0156	0.0156
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0405	0.2476
Brugia malayi	hypothetical protein	0.0016	0.0083	0.0328
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0156	0.0156
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0733	0.2912
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0156	0.0956
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0156	0.062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0495	0.4402
Brugia malayi	nuclear receptor RXR	0.0016	0.0083	0.0328
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0495	0.1967
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0156	0.0156
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0156	0.0156
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0156	0.062
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0083	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0083	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0083	0.0328
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0156	0.0156
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0156	0.062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0495	0.4402
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0156	0.0956
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0156	0.1388
Brugia malayi	RNA binding protein	0.0067	0.0733	0.2912
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0156	0.062
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0156	0.0956
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.001	0.00000034704	0.0000031374
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0156	0.0956
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.0156	0.0956
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0016	0.0083	0.0735
Brugia malayi	ecdysteroid receptor	0.0207	0.2518	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0156	0.1388
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0156	0.1388
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0156	0.062
Echinococcus multilocularis	expressed conserved protein	0.0091	0.1032	0.1032
Echinococcus multilocularis	protein patched	0.0041	0.0405	0.0405
Brugia malayi	TAR-binding protein	0.0067	0.0733	0.2912
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0016	0.0083	0.0506
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.001	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0083	0.0328
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0156	0.0956
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0156	0.062
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.0083	0.0735
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0156	0.062
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0156	0.062
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0156	0.062
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0156	0.062
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0733	0.2912
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.1634	0.1634
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0495	0.3032
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0405	0.1606
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0495	0.4402
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0083	0.0328
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1106	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0156	0.062
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0495	0.3032
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.00000034704	0.00000034704
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0156	0.1388
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0156	0.062
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0156	0.1388
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.1367	0.543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0156	0.062
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.00000034704	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0386	0.3426
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0156	0.062
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.00000034704	0.000008579
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1106	0.4392
Schistosoma mansoni	coup transcription factor	0.0022	0.0156	0.1388
Brugia malayi	nuclear hormone receptor	0.0022	0.0156	0.062
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0733	0.2912
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1106	0.1106
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0733	0.6517
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0733	0.6517

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay	ChEMBL.	19162487
IC50 (binding)	= 3 nM	Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli	ChEMBL.	19162487
IC50 (binding)	= 34 nM	Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli	ChEMBL.	19162487

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: CHEMBL516464

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 1014347