TDR Targets

Basic information

Technical information

TDR Targets ID: 286056
Name: 2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethox y)phenyl]propanoic acid
MW: 404.458 | Formula: C24H24N2O4
H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cncc2
InChi: 1S/C24H24N2O4/c1-2-29-23(24(27)28)15-17-7-9-18(10-8-17)30-14-13-26-21-6-4-3-5-19(21)20-11-12-25-16-22(20)26/h3-12,16,23H,2,13-15H2,1H3,(H,27,28)
InChiKey: OCSNIPAKIFPWTJ-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

2-ethoxy-3-[4-[2-(9-pyrido[3,4-b]indolyl)ethoxy]phenyl]propanoic acid
3-[4-[2-($b-carbolin-9-yl)ethoxy]phenyl]-2-ethoxy-propionic acid

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 mansoni	nuclear hormone receptor superfamily protein-related	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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0051	0.0003	0.0024
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0051	0.0003	0.0024
Loa Loa (eye worm)	peptidase family M13 containing protein	0.1705	0.101	0.101
Echinococcus granulosus	tumor protein p63	0.0334	0.0175	0.1272
Wolbachia endosymbiont of Brugia malayi	DNA polymerase III alpha subunit	0.7846	0.475	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0051	0.0003	0.0003
Loa Loa (eye worm)	steroid hormone receptor	0.0051	0.0003	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0051	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.0602	0.0339	0.246
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0051	0.0003	0.0024
Schistosoma mansoni	hypothetical protein	0.0602	0.0339	0.246
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.2307	0.1377	0.1377
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0051	0.0003	0.0024
Echinococcus multilocularis	ecdysone induced protein 78C	0.0051	0.0003	0.0024
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0562	0.0314	0.0314
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.1745	0.1035	0.1035
Mycobacterium ulcerans	aldehyde dehydrogenase	0.018	0.0082	0.0159
Mycobacterium leprae	PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE)	0.7886	0.4775	1
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.1164	0.0681	0.4945
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Brugia malayi	Cytochrome P450 family protein	0.0053	0.0004	0.0004
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0002	0.0002
Brugia malayi	Steroid receptor seven-up type 2	0.0051	0.0003	0.0003
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0003	0.5
Loa Loa (eye worm)	hypothetical protein	0.1705	0.101	0.101
Echinococcus granulosus	endothelin converting enzyme 1	0.2307	0.1377	1
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.0003	0.0023
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0051	0.0003	0.0024
Brugia malayi	Peptidase family M13 containing protein	0.2307	0.1377	0.1377
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.0003	0.0023
Brugia malayi	peptidase family M13 containing protein	0.0562	0.0314	0.0314
Echinococcus multilocularis	tumor protein p63	0.0334	0.0175	0.1272
Schistosoma mansoni	hypothetical protein	0.0602	0.0339	0.246
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0051	0.0003	0.0003
Brugia malayi	ecdysteroid receptor	0.0051	0.0003	0.0003
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.018	0.0082	0.0159
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0051	0.0003	0.0003
Mycobacterium ulcerans	aldehyde dehydrogenase	0.018	0.0082	0.0159
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.2307	0.1377	0.1377
Toxoplasma gondii	peptidase family M13 protein	0.2307	0.1377	1
Loa Loa (eye worm)	hypothetical protein	0.1745	0.1035	0.1035
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0051	0.0003	0.0024
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase)	0.7886	0.4775	1
Loa Loa (eye worm)	hypothetical protein	0.1745	0.1035	0.1035
Schistosoma mansoni	nuclear hormone receptor	0.0051	0.0003	0.0024
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0051	0.0003	0.0024
Toxoplasma gondii	aldehyde dehydrogenase	0.018	0.0082	0.0572
Schistosoma mansoni	hypothetical protein	0.0602	0.0339	0.246
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Onchocerca volvulus		0.1143	0.0668	1
Schistosoma mansoni	neprilysin	0.0602	0.0339	0.246
Mycobacterium ulcerans	zinc metalloprotease	0.2307	0.1377	0.2889
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0602	0.0339	0.246
Brugia malayi	steroid hormone receptor	0.0051	0.0003	0.0003
Schistosoma mansoni	thyroid hormone receptor	0.0051	0.0003	0.0024
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0051	0.0003	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0051	0.0003	0.0003
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.2307	0.1377	0.2874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0051	0.0003	0.0003
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.0003	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0051	0.0003	0.0023
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1745	0.1035	0.1035
Onchocerca volvulus		0.0051	0.0003	0.0023
Echinococcus granulosus	geminin	0.0166	0.0073	0.0529
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0051	0.0003	0.0024
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.018	0.0082	1
Echinococcus multilocularis	geminin	0.0166	0.0073	0.0529
Chlamydia trachomatis	DNA polymerase III subunit alpha	0.7846	0.475	0.5
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.0003	0.5
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.2307	0.1377	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0051	0.0003	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0051	0.0003	0.0024
Schistosoma mansoni	endothelin-converting enzyme-related	0.0562	0.0314	0.2282
Mycobacterium ulcerans	error-prone DNA polymerase	0.7846	0.475	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0002	0.0002
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	1.6466	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0051	0.0003	0.0024
Brugia malayi	Nuclear hormone receptor-like 1	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1745	0.1035	0.1035
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0051	0.0003	0.0003
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.1164	0.0681	0.4945
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0003	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0051	0.0003	0.0024
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0562	0.0314	0.2282
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.0003	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0051	0.0003	0.0024
Loa Loa (eye worm)	cytochrome P450 family protein	0.0053	0.0004	0.0004
Mycobacterium ulcerans	aldehyde dehydrogenase	0.018	0.0082	0.0159
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0051	0.0003	0.0024
Loa Loa (eye worm)	hypothetical protein	0.2307	0.1377	0.1377
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0002	0.0002
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0562	0.0314	0.2282
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.018	0.0082	0.0594
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.0003	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0051	0.0003	0.0024
Mycobacterium ulcerans	hypothetical protein	0.1484	0.0876	0.1833
Echinococcus multilocularis	endothelin converting enzyme 1	0.2307	0.1377	1
Mycobacterium tuberculosis	Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase)	0.7886	0.4775	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.1705	0.101	0.101
Schistosoma mansoni	hypothetical protein	0.0166	0.0073	0.0529
Schistosoma mansoni	neprilysin-2 (M13 family)	0.1164	0.0681	0.4945
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0051	0.0003	0.0023
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.1164	0.0681	0.4945
Brugia malayi	MAP kinase sur-1	0.0051	0.0003	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0051	0.0003	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0051	0.0003	0.0024
Onchocerca volvulus	Protein ultraspiracle homolog	0.0051	0.0003	0.0023
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0051	0.0003	0.0003
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0003	0.0023
Schistosoma mansoni	hypothetical protein	0.0602	0.0339	0.246
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0003	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0051	0.0003	0.0024
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.0003	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0051	0.0003	0.0024
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.0003	0.0023
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0002	0.0013
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0051	0.0003	0.0003
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0006	0.0006
Brugia malayi	nuclear hormone receptor	0.0051	0.0003	0.0003
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0051	0.0003	0.0024
Loa Loa (eye worm)	hypothetical protein	0.1705	0.101	0.101
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.0003	0.0003
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0006	0.0045
Treponema pallidum	DNA polymerase III subunit alpha	0.7846	0.475	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1705	0.101	0.101
Mycobacterium ulcerans	DNA polymerase III subunit alpha	0.7846	0.475	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0003	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0051	0.0003	0.0003
Echinococcus granulosus	FTZ F1 alpha	0.0051	0.0003	0.0024
Schistosoma mansoni	hypothetical protein	0.0166	0.0073	0.0529
Echinococcus granulosus	ecdysone induced protein 78C	0.0051	0.0003	0.0024
Schistosoma mansoni	hypothetical protein	0.0602	0.0339	0.246
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0002	0.0002
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0441	0.0241	0.1747
Brugia malayi	photoreceptor-specific nuclear receptor	0.0051	0.0003	0.0003
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.0003	0.0023
Mycobacterium tuberculosis	Conserved hypothetical protein	0.1484	0.0876	0.1824
Brugia malayi	nuclear receptor NHR-88	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1745	0.1035	0.1035
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0051	0.0003	0.0024
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0051	0.0003	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1143	0.0668	0.0668
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0562	0.0314	0.2282
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0051	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Trypanosoma brucei	protein kinase, putative	0.0051	0.0003	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.018	0.0082	0.0594
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0051	0.0003	0.0003
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0051	0.0003	0.0024
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0004	0.0004
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.0006	0.0378
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0562	0.0314	0.2282
Loa Loa (eye worm)	hypothetical protein	0.2307	0.1377	0.1377
Schistosoma mansoni	aldehyde dehydrogenase	0.018	0.0082	0.0594
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0006	0.0045
Echinococcus multilocularis	FTZ F1 alpha	0.0051	0.0003	0.0024
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0051	0.0003	0.0024
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0562	0.0314	0.2282
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0006	0.0045
Schistosoma mansoni	coup transcription factor	0.0051	0.0003	0.0024
Loa Loa (eye worm)	hypothetical protein	0.1705	0.101	0.101
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0793	0.0455	0.3303
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.0003	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0051	0.0003	0.0024
Schistosoma mansoni	aldehyde dehydrogenase	0.018	0.0082	0.0594
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0051	0.0003	0.0003
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0051	0.0003	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0003	0.0003
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.1164	0.0681	0.4945

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.091 uM	In vitro transactivation using receptor transactivation assay against hPPAR gamma	ChEMBL.	11831892
EC50 (functional)	= 0.091 uM	In vitro transactivation using receptor transactivation assay against hPPAR gamma	ChEMBL.	11831892
EC50 (functional)	= 0.67 uM	In vitro transactivation using receptor transactivation assay against hPPAR alpha	ChEMBL.	11831892
EC50 (functional)	= 0.67 uM	In vitro transactivation using receptor transactivation assay against hPPAR alpha	ChEMBL.	11831892
Max (functional)	= 108.7 %	Fold activation relative to maximum hPPAR alpha activation obtained with WY14643	ChEMBL.	11831892
Max (functional)	= 108.7 %	Fold activation relative to maximum hPPAR alpha activation obtained with WY14643	ChEMBL.	11831892
Max (functional)	= 113 %	Fold activation relative to maximum activation obtained with rosiglitazone	ChEMBL.	11831892
Max (functional)	= 113 %	Fold activation relative to maximum activation obtained with rosiglitazone	ChEMBL.	11831892

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: CHEMBL166628
PubChem: 9931070

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 286056