TDR Targets

Basic information

Technical information

TDR Targets ID: 647030
Name: diethyl 1-(4-methylphenyl)-4-(5-methylthiophe n-2-yl)-4H-pyridine-3,5-dicarboxylate
MW: 411.514 | Formula: C23H25NO4S
H donors: 0 H acceptors: 2 LogP: 4.72 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=CN(C=C(C1c1ccc(s1)C)C(=O)OCC)c1ccc(cc1)C
InChi: 1S/C23H25NO4S/c1-5-27-22(25)18-13-24(17-10-7-15(3)8-11-17)14-19(23(26)28-6-2)21(18)20-12-9-16(4)29-20/h7-14,21H,5-6H2,1-4H3
InChiKey: GPXOGOALBOKNSQ-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

diethyl 1-(4-methylphenyl)-4-(5-methyl-2-thienyl)-4H-pyridine-3,5-dicarboxylate
1-(4-methylphenyl)-4-(5-methyl-2-thienyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester
A2404/0101832
ZINC00709986
EU-0065215
CBMicro_022022
BIM-0022050.P001

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF)	0.6069	1	1
Brugia malayi	calpain family protein 1	0.0066	0.0077	0.0808
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	0.6069	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.007	0.0082	0.0866
Treponema pallidum	UDP-N-acetylmuramate--L-alanine ligase	0.3514	0.5777	0.4025
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0051	0.0532
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramate-alanine ligase	0.3514	0.5777	0.5333
Chlamydia trachomatis	UDP-N-acetylmuramoylalanine--D-glutamate ligase	0.1793	0.2932	0.2911
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0108	0.1136
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0595	0.0951	1
Chlamydia trachomatis	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase	0.1793	0.2932	0.2911
Echinococcus multilocularis	calpain family protein 1, d	0.0046	0.0044	0.0329
Loa Loa (eye worm)	hypothetical protein	0.0038	0.003	0.0311
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.6069	1	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0108	0.1136
Brugia malayi	FolC bifunctional protein	0.0595	0.0951	1
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0051	0.0532
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0595	0.0951	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0465
Leishmania major	folylpolyglutamate synthetase	0.0595	0.0951	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.005	0.0051	1
Brugia malayi	calpain family protein 1	0.0066	0.0077	0.0808
Schistosoma mansoni	apoptosis regulator bax	0.0085	0.0108	0.1136
Loa Loa (eye worm)	hypothetical protein	0.005	0.0051	0.0532
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0595	0.0951	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0465
Mycobacterium leprae	possible ligase	0.0595	0.0951	0.0905
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.6069	1	1
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0085	0.0108	0.1136
Loa Loa (eye worm)	FolC protein	0.0595	0.0951	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.003	0.0311
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0051	0.0024
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0051	0.0532
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0085	0.0108	0.0804
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0595	0.0951	0.7077
Mycobacterium ulcerans	UDP-N-acetylmuramate--L-alanine ligase	0.3514	0.5777	0.5764
Loa Loa (eye worm)	hypothetical protein	0.0038	0.003	0.0311
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl tripeptide synthase	0.1793	0.2932	0.2189
Loa Loa (eye worm)	hypothetical protein	0.005	0.0051	0.0532
Chlamydia trachomatis	bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase	0.3514	0.5777	0.5764
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0595	0.0951	0.7077
Echinococcus multilocularis	calpain A	0.007	0.0082	0.0613
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.1793	0.2932	0.2911
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.007	0.0082	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0038	0.003	0.0311
Loa Loa (eye worm)	hypothetical protein	0.005	0.0051	0.0532
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0595	0.0951	1
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0085	0.0108	0.1136
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0051	0.0532
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.007	0.0082	0.0866
Entamoeba histolytica	acyl-CoA synthetase, putative	0.005	0.0051	1
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE)	0.3514	0.5777	0.4025
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0051	0.0021
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.1793	0.2932	0.2896
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0085	0.0108	0.1136
Plasmodium vivax	acyl-CoA synthetase, putative	0.0038	0.003	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0077	0.0808
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0077	0.0808
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0051	0.0021
Mycobacterium ulcerans	hypothetical protein	0.005	0.0051	0.0021
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0833	0.1344	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0108	0.1136
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase	0.3514	0.5777	0.5764
Mycobacterium tuberculosis	Possible ligase	0.0595	0.0951	0.0927
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0085	0.0108	0.1136
Onchocerca volvulus		0.005	0.0051	0.007
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0595	0.0951	1
Mycobacterium leprae	ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.6069	1	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0077	0.0808
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0595	0.0951	1
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0595	0.0951	0.5
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0085	0.0108	0.0804
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0595	0.0951	1
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0051	0.0532
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.007	0.0082	0.0866
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.005	0.0051	0.0021
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.005	0.0051	0.0021
Loa Loa (eye worm)	apoptosis regulator protein	0.0085	0.0108	0.1136
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.005	0.0051	0.0021
Schistosoma mansoni	folylpolyglutamate synthase	0.0595	0.0951	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0108	0.1136
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.005	0.0051	0.0024
Echinococcus granulosus	calpain A	0.007	0.0082	0.0866
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0051	0.0021
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0051	0.0532
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0595	0.0951	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.005	0.0051	0.0021
Mycobacterium ulcerans	UDP-N-acetylmuramyl tripeptide synthase	0.0595	0.0951	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0038	0.003	0.0311
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.1793	0.2932	0.2913
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	0.1793	0.2932	0.2911
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0038	0.003	0.0003
Loa Loa (eye worm)	calpain family protein 1	0.0046	0.0044	0.0465
Entamoeba histolytica	acyl-CoA synthetase, putative	0.005	0.0051	1
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0595	0.0951	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0066	0.0077	0.0808

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 647030