TDR Targets

Basic information

Technical information

TDR Targets ID: 277898
Name: propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-(3-f luorophenyl)-4-propylpyridine-3-carboxylate
MW: 417.537 | Formula: C23H28FNO3S
H donors: 0 H acceptors: 3 LogP: 6.29 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1cccc(c1)F)CC
InChi: 1S/C23H28FNO3S/c1-5-10-17-19(23(27)29-8-4)18(7-3)25-21(15-11-9-12-16(24)14-15)20(17)22(26)28-13-6-2/h9,11-12,14H,5-8,10,13H2,1-4H3
InChiKey: SMIZERAQDJNWGY-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

propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-(3-fluorophenyl)-4-propyl-pyridine-3-carboxylate
6-ethyl-5-[(ethylthio)-oxomethyl]-2-(3-fluorophenyl)-4-propyl-3-pyridinecarboxylic acid propyl ester
6-ethyl-5-(ethylthio)carbonyl-2-(3-fluorophenyl)-4-propyl-nicotin propyl ester
6-ethyl-5-(ethylthio)carbonyl-2-(3-fluorophenyl)-4-propyl-nicotinic acid propyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	thyroid hormone receptor	0.0187	0.5	0.5
Brugia malayi	steroid hormone receptor	0.0187	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0187	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0187	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0187	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0187	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0187	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0187	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0187	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0187	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0187	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0187	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0187	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0187	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0187	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.0187	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0187	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0187	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0187	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0187	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0187	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0187	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0187	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0187	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0187	0.5	0.5
Onchocerca volvulus		0.0187	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0187	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0187	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0187	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0187	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0187	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0187	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0187	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0187	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0187	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0187	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0187	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0187	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.0187	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0187	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 28.9 nM	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells	ChEMBL.	10052977
Ki (binding)	= 28.9 nM	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells	ChEMBL.	10052977
Ki (binding)	= 8200 nM	Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.	ChEMBL.	10052977
Ki (binding)	= 8200 nM	Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.	ChEMBL.	10052977
Ki (binding)	= 28100 nM	Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.	ChEMBL.	10052977
Ki (binding)	= 28100 nM	Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.	ChEMBL.	10052977
Log Ki (binding)	= 7.54 uM	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells	ChEMBL.	10052977
Log Ki (binding)	= 7.54 uM	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells	ChEMBL.	10052977
Ratio (binding)	= 280	Ratio of binding affinities for rat A1 receptor against human A3 receptor, [Ki(rA1) / Ki (hA3)].	ChEMBL.	10052977

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: CHEMBL164302
PubChem: 10549896

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 277898