TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.482 | Formula: C25H24N4O4
H donors: 2 H acceptors: 5 LogP: 4.55 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H](Nc1ncccn1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChi: 1S/C25H24N4O4/c1-17-21(28-23(33-17)19-6-3-2-4-7-19)12-15-32-20-10-8-18(9-11-20)16-22(24(30)31)29-25-26-13-5-14-27-25/h2-11,13-14,22H,12,15-16H2,1H3,(H,30,31)(H,26,27,29)/t22-/m0/s1
InChiKey: WHSXOSCUKMNJKZ-QFIPXVFZSA-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	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	References
Homo sapiens	peroxisome proliferator-activated receptor alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma japonicum	IPR008946,Nuclear receptor, ligand-binding,domain-containing	Get druggable targets OG5_137778	All targets in OG5_137778
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	Get druggable targets OG5_137778	All targets in OG5_137778

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor alpha	468 aa	397 aa	25.4 %
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0044	0.0078
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0044	0.0044
Loa Loa (eye worm)	CYP4Cod1	0.0025	0.0071	0.0124
Echinococcus granulosus	SWI:SNF matrix associated	0.082	0.5719	0.5719
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0025	0.0071	0.5
Chlamydia trachomatis	DNA topoisomerase I	0.082	0.5719	0.5
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0071	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Echinococcus multilocularis	SWI:SNF matrix associated	0.082	0.5719	0.5719
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0292	0.1965	0.3385
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Trypanosoma cruzi	hypothetical protein, conserved	0.0292	0.1965	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0076	0.0435	0.0761
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1965	0.3436
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.082	0.5719	0.5
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0292	0.1965	0.1965
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0044	0.0078
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0022	0.005	0.005
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0044	0.0078
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0292	0.1965	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0044	0.0044
Schistosoma mansoni	voltage-gated potassium channel	0.0083	0.0485	0.0848
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0044	0.0044
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0044	0.0044
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0044	0.0078
Onchocerca volvulus		0.082	0.5719	1
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0044	0.0078
Schistosoma mansoni	cellular tumor antigen P53	0.0208	0.1372	0.2399
Schistosoma mansoni	voltage-gated potassium channel	0.0083	0.0485	0.0848
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.082	0.5719	1
Plasmodium vivax	hypothetical protein, conserved	0.082	0.5719	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Schistosoma mansoni	brg-1 associated factor	0.082	0.5719	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0044	0.0078
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0044	0.0078
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0292	0.1965	0.3436
Echinococcus multilocularis	ring and YY1 binding protein	0.0292	0.1965	0.1965
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0044	0.0044
Echinococcus granulosus	Zinc finger RanBP2 type	0.0292	0.1965	0.1965
Echinococcus multilocularis	SWI:SNF matrix associated	0.082	0.5719	0.5719
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0044	0.0078
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0044	0.0078
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0022	0.005	0.0087
Schistosoma mansoni	hypothetical protein	0.0292	0.1965	0.3436
Trypanosoma brucei	hypothetical protein, conserved	0.0292	0.1965	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.005	0.0087
Chlamydia trachomatis	SWIB complex protein	0.082	0.5719	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0044	0.0078
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0044	0.0078
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0044	0.0078
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.082	0.5719	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0044	0.0078
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0292	0.1965	1
Loa Loa (eye worm)	brahma associated protein	0.082	0.5719	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0044	0.0044
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0292	0.1965	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.082	0.5719	1
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0044	0.0078
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0044	0.0078
Schistosoma mansoni	TRABID protein (C64 family)	0.0292	0.1965	0.3436
Schistosoma mansoni	zinc finger protein	0.0292	0.1965	0.3436
Leishmania major	hypothetical protein, conserved	0.0292	0.1965	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1965	0.3436
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0071	0.0399	0.0698
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0044	0.0078
Trypanosoma brucei	hypothetical protein, conserved	0.0292	0.1965	1
Brugia malayi	nuclear hormone receptor	0.0021	0.0044	0.0078
Schistosoma mansoni	voltage-gated potassium channel	0.0022	0.005	0.0087
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0076	0.0435	0.0435
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0044	0.0044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0044	0.0078
Onchocerca volvulus		0.0292	0.1965	0.3385
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0071	0.0399	0.0698
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0044	0.0078
Brugia malayi	YY1-associated factor 2	0.0292	0.1965	0.3436
Trypanosoma cruzi	WLM domain containing protein, putative	0.0292	0.1965	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0044	0.0078
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1965	0.3436
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0044	0.0078
Schistosoma mansoni	fusion	0.0292	0.1965	0.3436
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0292	0.1965	0.3436
Brugia malayi	SWIB/MDM2 domain containing protein	0.082	0.5719	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.082	0.5719	0.5719
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0044	0.0078
Brugia malayi	steroid hormone receptor	0.0021	0.0044	0.0078
Schistosoma mansoni	hypothetical protein	0.082	0.5719	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.082	0.5719	0.5719
Leishmania major	hypothetical protein, conserved	0.0292	0.1965	1
Leishmania major	hypothetical protein, conserved	0.0292	0.1965	1
Onchocerca volvulus		0.0292	0.1965	0.3385
Schistosoma mansoni	hypothetical protein	0.082	0.5719	1
Echinococcus granulosus	voltage gated potassium channel	0.0022	0.005	0.005
Leishmania major	hypothetical protein, conserved	0.0292	0.1965	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0292	0.1965	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0292	0.1965	0.1965
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0071	0.0124
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.082	0.5719	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0044	0.0044
Echinococcus multilocularis	zinc finger protein Ran binding	0.0292	0.1965	0.1965
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0044	0.0044
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0044	0.0044
Leishmania major	hypothetical protein, conserved	0.0292	0.1965	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0044	0.0078
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0044	0.0078
Schistosoma mansoni	hypothetical protein	0.082	0.5719	1
Brugia malayi	brahma associated protein 60 kDa	0.082	0.5719	1
Onchocerca volvulus		0.0292	0.1965	0.3385
Trypanosoma cruzi	hypothetical protein, conserved	0.0292	0.1965	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0292	0.1965	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0292	0.1965	0.3436
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0292	0.1965	0.1965
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0044	0.0044
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0292	0.1965	1
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0044	0.0078
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0292	0.1965	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0044	0.0044
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0427	0.2926	0.5116
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0044	0.0078
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0044	0.0078
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0044	0.0078
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0044	0.0078
Brugia malayi	ecdysteroid receptor	0.0021	0.0044	0.0078
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.082	0.5719	0.5719
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0044	0.0078
Echinococcus multilocularis	tumor protein p63	0.1422	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0044	0.0078
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0071	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0363	0.0636
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0071	0.0124
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0044	0.0044
Onchocerca volvulus		0.0208	0.1372	0.234
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Onchocerca volvulus		0.0292	0.1965	0.3385
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0044	0.0044
Schistosoma mansoni	RNA binding protein	0.0292	0.1965	0.3436
Brugia malayi	brahma associated protein 60 kDa	0.082	0.5719	1
Schistosoma mansoni	voltage-gated potassium channel	0.0022	0.005	0.0087
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0076	0.0435	0.0435
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0044	0.0044
Trichomonas vaginalis	conserved hypothetical protein	0.082	0.5719	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0044	0.0078
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0292	0.1965	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0292	0.1965	0.1965
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0044	0.0044
Echinococcus granulosus	ring and YY1 binding protein	0.0292	0.1965	0.1965
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1965	0.3436
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0022	0.005	0.005
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0292	0.1965	0.3436
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.082	0.5719	1
Echinococcus multilocularis	voltage gated potassium channel	0.0022	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0034
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0208	0.1372	0.2399
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0044	0.0078
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0044	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1965	0.3436
Schistosoma mansoni	coup transcription factor	0.0021	0.0044	0.0078
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0076	0.0435	0.0761
Trypanosoma cruzi	WLM domain containing protein, putative	0.0292	0.1965	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 590 nM	Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.	ChEMBL.	11720854
EC50 (functional)	= 590 nM	Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.	ChEMBL.	11720854
Ki (binding)	= 280 nM	Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay	ChEMBL.	11720854
Ki (binding)	= 280 nM	Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay	ChEMBL.	11720854
Ki (binding)	= 1200 nM	Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay	ChEMBL.	11720854
Ki (binding)	= 1200 nM	Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay	ChEMBL.	11720854

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: CHEMBL104494

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 173017