TDR Targets

Basic information

Technical information

TDR Targets ID: 1389198
Name: diethyl 1,2,6-trimethyl-4-pyridin-4-yl-4H-pyr idine-3,5-dicarboxylate
MW: 344.405 | Formula: C19H24N2O4
H donors: 0 H acceptors: 3 LogP: 2.35 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=C(C)N(C(=C(C1c1ccncc1)C(=O)OCC)C)C
InChi: 1S/C19H24N2O4/c1-6-24-18(22)15-12(3)21(5)13(4)16(19(23)25-7-2)17(15)14-8-10-20-11-9-14/h8-11,17H,6-7H2,1-5H3
InChiKey: FBJZZZNHVBUJRV-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 1,2,6-trimethyl-4-(4-pyridyl)-4H-pyridine-3,5-dicarboxylate
1,2,6-trimethyl-4-(4-pyridyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester
diethyl 1,2,6-trimethyl-1,4-dihydro-4,4'-bipyridine-3,5-dicarboxylate
ZINC00088477
Oprea1_055578
A2513/0106736
AG-205/40650293
1,2,6-Trimethyl-1,4-dihydro-[4,4']bipyridinyl-3,5-dicarboxylic acid diethyl ester
BAS 04378201
MLS000066816
SMR000070949

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0817	1
Echinococcus granulosus	slit 2 protein	0.0024	0.0396	0.0343
Schistosoma mansoni	chondroitin sulfate proteoglycan-related	0.0024	0.0396	0.0396
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0022	0.0372	0.4133
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0817	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0007	0.0055	0.0055
Leishmania major	hypothetical protein, conserved	0.0043	0.0817	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0074	0.0019
Brugia malayi	hypothetical protein	0.0022	0.0372	0.1198
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.1403	0.1403
Onchocerca volvulus		0.0043	0.0817	1
Schistosoma mansoni	acetylcholinesterase	0.0022	0.0372	0.0372
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0007	0.0055	0.0055
Echinococcus granulosus	carboxylesterase 5A	0.0133	0.2704	0.2664
Schistosoma mansoni	cpg binding protein	0.0035	0.0648	0.0648
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0007	0.0055	0.0055
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0817	0.0766
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0007	0.0055	0.0055
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0372	0.1198
Schistosoma mansoni	retinoic acid receptor RXR	0.0007	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Brugia malayi	Carboxylesterase family protein	0.0022	0.0372	0.1198
Trichomonas vaginalis	esterase, putative	0.0043	0.0817	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0817	0.0824
Echinococcus granulosus	cpg binding protein	0.0035	0.0648	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0817	0.2877
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0115	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0396	0.1287
Schistosoma mansoni	cpg binding protein	0.0035	0.0648	0.0648
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	0.2704	0.2704
Schistosoma mansoni	laminin gamma-3 chain	0.0024	0.0396	0.0396
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0817	0.2877
Onchocerca volvulus		0.0022	0.0372	0.4162
Brugia malayi	Carboxylesterase family protein	0.0022	0.0372	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Schistosoma mansoni	gliotactin	0.0022	0.0372	0.0372
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0817	0.0817
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0817	0.5
Brugia malayi	Thrombospondin N-terminal -like domain containing protein	0.0024	0.0396	0.1287
Onchocerca volvulus		0.0034	0.0608	0.7247
Echinococcus granulosus	BC026374 protein S09 family	0.0022	0.0372	0.0319
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0022	0.0372	0.0319
Onchocerca volvulus		0.0022	0.0372	0.4162
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0817	0.2877
Echinococcus multilocularis	neurogenic locus notch protein	0.0024	0.0396	0.0343
Echinococcus granulosus	neurogenic locus notch protein	0.0024	0.0396	0.0343
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0372	0.0372
Loa Loa (eye worm)	abnormal epIthelia family member	0.0024	0.0396	0.1287
Onchocerca volvulus		0.0022	0.0372	0.4162
Echinococcus granulosus	neuroligin	0.0022	0.0372	0.0319
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0055	0.0055
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0074	0.0019
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0817	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0608	0.2085
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0817	1
Schistosoma mansoni	hypothetical protein	0.0478	1	1
Loa Loa (eye worm)	carboxylesterase	0.0133	0.2704	1
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0817	1
Schistosoma mansoni	cpg binding protein	0.0034	0.0608	0.0608
Schistosoma mansoni	hypothetical protein	0.0198	0.4083	0.4083
Schistosoma mansoni	slit	0.0024	0.0396	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0817	0.2877
Schistosoma mansoni	cell polarity protein	0.0024	0.0396	0.0396
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0074	0.0019
Brugia malayi	laminin alpha chain	0.0024	0.0396	0.1287
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0817	0.0824
Schistosoma mansoni	nuclear hormone receptor	0.0007	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2704	1
Echinococcus multilocularis	cpg binding protein	0.0035	0.0648	0.0596
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0817	0.5
Echinococcus granulosus	acetylcholinesterase	0.0133	0.2704	0.2664
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0817	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0074	0.0019
Echinococcus granulosus	pikachurin	0.0024	0.0396	0.0343
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0396	0.1287
Echinococcus multilocularis	carboxylesterase 5A	0.0133	0.2704	0.2664
Onchocerca volvulus		0.0022	0.0372	0.4162
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0608	0.2085
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0396	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0817	0.2877
Echinococcus granulosus	acetylcholinesterase	0.0133	0.2704	0.2664
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0817	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0817	0.2877
Echinococcus multilocularis	slit 2 protein	0.0024	0.0396	0.0343
Trichomonas vaginalis	spcc417.12 protein, putative	0.0022	0.0372	0.4133
Echinococcus multilocularis	neuroligin	0.0022	0.0372	0.0319
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0372	0.0372
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.577	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0817	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0817	1
Echinococcus multilocularis	acetylcholinesterase	0.0133	0.2704	0.2664
Loa Loa (eye worm)	acetylcholinesterase 1	0.0133	0.2704	1
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0372	0.1198
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0817	0.0824
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0817	0.0824
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0118	0.0236
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0817	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0022	0.0372	0.0319
Brugia malayi	beta-lactamase	0.0043	0.0817	0.2877
Onchocerca volvulus		0.0043	0.0817	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2704	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0022	0.0372	0.0372
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0118	0.0063
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0817	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0007	0.0055	0.0055
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0817	0.0824
Brugia malayi	EGF-like domain containing protein	0.0024	0.0396	0.1287
Schistosoma mansoni	RAR-like nuclear receptor	0.0007	0.0055	0.0055
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0022	0.0372	0.0372
Echinococcus multilocularis	dnaJ subfamily B	0.0478	1	1
Echinococcus granulosus	geminin	0.0198	0.4083	0.405
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0817	0.0817
Echinococcus multilocularis	para nitrobenzyl esterase	0.0022	0.0372	0.0319
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0817	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0007	0.0055	0.0055
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.1242	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0817	0.2877
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0817	0.0824
Mycobacterium ulcerans	lipase LipD	0.0043	0.0817	1
Echinococcus multilocularis	geminin	0.0198	0.4083	0.405
Brugia malayi	Carboxylesterase family protein	0.0133	0.2704	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0817	0.2877
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0817	0.5
Brugia malayi	Carboxylesterase family protein	0.0022	0.0372	0.1198
Brugia malayi	laminin-like protein K08C7.3 precursor	0.0024	0.0396	0.1287
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0372	0.0372
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0372	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0817	0.2877
Schistosoma mansoni	coup transcription factor	0.0007	0.0055	0.0055
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0007	0.0055	0.0055
Schistosoma mansoni	hypothetical protein	0.0198	0.4083	0.4083
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0817	0.0824
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0817	0.0766
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0074	0.0074
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0817	0.0824
Onchocerca volvulus		0.0022	0.0372	0.4162
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0817	0.0824
Onchocerca volvulus		0.0043	0.0817	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0817	0.0824
Echinococcus multilocularis	acetylcholinesterase	0.0133	0.2704	0.2664
Brugia malayi	beta-lactamase family protein	0.0043	0.0817	0.2877
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0022	0.0372	0.0319
Brugia malayi	Carboxylesterase family protein	0.0133	0.2704	1
Echinococcus multilocularis	pikachurin	0.0024	0.0396	0.0343
Brugia malayi	Carboxylesterase family protein	0.0022	0.0372	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0817	0.2877
Echinococcus granulosus	para nitrobenzyl esterase	0.0022	0.0372	0.0319

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7079 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL1526261

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1389198