TDR Targets

Basic information

Technical information

TDR Targets ID: 607007
Name: diethyl 1-(2,5-dimethylphenyl)-4-(2-methoxyph enyl)-4H-pyridine-3,5-dicarboxylate
MW: 435.512 | Formula: C26H29NO5
H donors: 0 H acceptors: 2 LogP: 4.93 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=CN(C=C(C1c1ccccc1OC)C(=O)OCC)c1cc(C)ccc1C
InChi: 1S/C26H29NO5/c1-6-31-25(28)20-15-27(22-14-17(3)12-13-18(22)4)16-21(26(29)32-7-2)24(20)19-10-8-9-11-23(19)30-5/h8-16,24H,6-7H2,1-5H3
InChiKey: HCIMXHPQWNFZPY-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

1-(2,5-dimethylphenyl)-4-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester
EU-0045647
A2965/0124908

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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0205	0.2192	0.3906
Trypanosoma brucei	transcription factor BTF3, putative	0.004	0.0012	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0346	0.0616
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.012	0.012
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.0474	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0056	0.0228	0.1936
Toxoplasma gondii	NAC domain-containing protein	0.004	0.0012	0.0104
Echinococcus granulosus	tar DNA binding protein	0.0464	0.5611	0.6364
Entamoeba histolytica	hypothetical protein	0.0076	0.0496	1
Echinococcus multilocularis	tar DNA binding protein	0.0464	0.5611	0.5611
Mycobacterium leprae	Probable lipase LipE	0.0039	0	0.5
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0124	0.1128	0.201
Schistosoma mansoni	hypothetical protein	0.0124	0.1128	0.1279
Loa Loa (eye worm)	hypothetical protein	0.014	0.1337	0.2383
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0124	0.1128	0.201
Schistosoma mansoni	hypothetical protein	0.0707	0.8817	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0065	0.0346	0.0392
Mycobacterium ulcerans	hypothetical protein	0.0039	0	0.5
Leishmania major	hypothetical protein, conserved	0.0056	0.0228	0.4804
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0124	0.1128	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0012	1
Echinococcus granulosus	expressed protein	0.0047	0.0114	0.0129
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0205	0.2192	0.3906
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0075	0.0474	0.9548
Entamoeba histolytica	hypothetical protein	0.0076	0.0496	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0047	0.0114	0.0203
Brugia malayi	RNA recognition motif domain containing protein	0.0464	0.5611	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.012	0.0136
Leishmania major	basic transcription factor 3a, putative	0.004	0.0012	0.0248
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0124	0.1128	1
Loa Loa (eye worm)	hypothetical protein	0.0205	0.2192	0.3906
Schistosoma mansoni	hypothetical protein	0.0065	0.0346	0.0392
Echinococcus granulosus	transcription factor Dp 1	0.0043	0.006	0.0068
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0012	1
Mycobacterium leprae	conserved hypothetical protein	0.0039	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0464	0.5611	1
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0047	0.0114	0.1008
Schistosoma mansoni	hypothetical protein	0.0707	0.8817	1
Echinococcus multilocularis	expressed protein	0.0047	0.0114	0.0114
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.012	0.0136
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0	0.5
Echinococcus granulosus	geminin	0.0707	0.8817	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.0474	1
Loa Loa (eye worm)	RNA binding protein	0.0464	0.5611	1
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.5611	0.6364
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0047	0.0114	0.0914
Schistosoma mansoni	transcription factor btf3	0.004	0.0012	0.0013
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.012	0.0136
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.0496	0.0563
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.0496	0.0496
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0065	0.0346	0.0346
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.012	0.0136
Loa Loa (eye worm)	ICD-1 protein	0.004	0.0012	0.0021
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0065	0.0346	0.0616
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0	0.5
Schistosoma mansoni	hypothetical protein	0.0076	0.0496	0.0563
Entamoeba histolytica	hypothetical protein	0.0076	0.0496	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0205	0.2192	0.3906
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0047	0.0114	0.0203
Plasmodium vivax	basic transcription factor 3b, putative	0.004	0.0012	0.0104
Brugia malayi	hypothetical protein	0.0076	0.0496	0.0884
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0075	0.0474	1
Onchocerca volvulus		0.0039	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.012	0.0136
Brugia malayi	TAR-binding protein	0.0464	0.5611	1
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0047	0.0114	0.0129
Onchocerca volvulus		0.0039	0	0.5
Trypanosoma cruzi	transcription factor btf3, putative	0.004	0.0012	0.0248
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0124	0.1128	1
Schistosoma mansoni	hypothetical protein	0.0065	0.0346	0.0392
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.012	0.0214
Echinococcus multilocularis	transcription factor btf3	0.004	0.0012	0.0012
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.5611	0.6364
Brugia malayi	latrophilin 2 splice variant baaae	0.014	0.1337	0.2383
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.012	0.0214
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0075	0.0474	0.0538
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0075	0.0474	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0075	0.0474	0.0845
Mycobacterium ulcerans	lipase LipD	0.0039	0	0.5
Echinococcus multilocularis	transcription factor Dp 1	0.0043	0.006	0.006
Mycobacterium ulcerans	beta-lactamase	0.0039	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0065	0.0346	0.0616
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0012	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0075	0.0474	0.0538
Brugia malayi	hypothetical protein	0.0112	0.0969	0.1727
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0065	0.0346	0.0346
Trypanosoma brucei	PAB1-binding protein , putative	0.0056	0.0228	0.4804
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0124	0.1128	0.1128
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0047	0.0114	0.1008
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.5611	0.6364
Echinococcus multilocularis	GPCR, family 2	0.0065	0.0346	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0228	0.0406
Echinococcus multilocularis	geminin	0.0707	0.8817	0.8817
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0247	0.2743	1
Brugia malayi	hypothetical protein	0.0056	0.0228	0.0406
Trypanosoma cruzi	PAB1-binding protein , putative	0.0056	0.0228	0.4804
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.5611	0.6364
Trypanosoma cruzi	PAB1-binding protein , putative	0.0056	0.0228	0.4804
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.0496	0.0563
Plasmodium vivax	ataxin-2 like protein, putative	0.0056	0.0228	0.2021
Brugia malayi	beta-NAC-like protein	0.004	0.0012	0.0021
Plasmodium falciparum	ataxin-2 like protein, putative	0.0056	0.0228	0.1936
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0124	0.1128	0.201
Schistosoma mansoni	hypothetical protein	0.014	0.1337	0.1517
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.012	0.012
Onchocerca volvulus		0.0039	0	0.5
Trypanosoma cruzi	transcription factor btf3, putative	0.004	0.0012	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0124	0.1128	0.201
Brugia malayi	hypothetical protein	0.0112	0.0969	0.1727
Toxoplasma gondii	TIM10 family protein, putative	0.0047	0.0114	0.1008
Schistosoma mansoni	hypothetical protein	0.0065	0.0346	0.0392
Brugia malayi	RNA binding protein	0.0464	0.5611	1
Echinococcus granulosus	transcription factor btf3	0.004	0.0012	0.0013
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0065	0.0346	0.0616
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0075	0.0474	0.0474
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0065	0.0346	0.0392
Echinococcus granulosus	GPCR family 2	0.0065	0.0346	0.0392
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0464	0.5611	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0075	0.0474	0.0845
Toxoplasma gondii	LsmAD domain-containing protein	0.0056	0.0228	0.2021
Schistosoma mansoni	hypothetical protein	0.0065	0.0346	0.0392
Entamoeba histolytica	hypothetical protein	0.0076	0.0496	1
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.5611	0.6364

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence.	ChEMBL.	22096101
CC50 (functional)	> 100 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 1.285 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 1.285 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 4.43 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 4.43 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.04938	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL586035
Search by Novartis-GNF Malaria Box

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 607007