TDR Targets

Basic information

Technical information

TDR Targets ID: 1482250
Name: bis[2-[(4-fluorophenyl)methylamino]-2-oxoethy l] pyridine-2,6-dicarboxylate
MW: 497.448 | Formula: C25H21F2N3O6
H donors: 2 H acceptors: 5 LogP: 3.1 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(n1)C(=O)OCC(=O)NCc1ccc(cc1)F)OCC(=O)NCc1ccc(cc1)F
InChi: 1S/C25H21F2N3O6/c26-18-8-4-16(5-9-18)12-28-22(31)14-35-24(33)20-2-1-3-21(30-20)25(34)36-15-23(32)29-13-17-6-10-19(27)11-7-17/h1-11H,12-15H2,(H,28,31)(H,29,32)
InChiKey: NADXXOFRZSQLCL-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

bis[2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl] pyridine-2,6-dicarboxylate
pyridine-2,6-dicarboxylic acid bis[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] ester
pyridine-2,6-dicarboxylic acid bis[2-[(4-fluorobenzyl)amino]-2-keto-ethyl] ester
MLS000375415
SMR000254669
T0518-1664

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0065	0.0084
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0065	0.0065
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0065	0.0065
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3059	0.3059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0065	0.0084
Leishmania major	DNA polymerase eta, putative	0.0021	0.0638	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0065	0.0084
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0638	0.5
Brugia malayi	ecdysteroid receptor	0.0011	0.0065	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0065	0.0065
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0638	0.0638
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.7729	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3059	0.3059
Trypanosoma brucei	unspecified product	0.0021	0.0638	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0638	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0085	0.4319	0.5588
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0065	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Echinococcus multilocularis	geminin	0.0184	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0065	0.0065
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0638	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Brugia malayi	hypothetical protein	0.0069	0.3378	0.4371
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0638	0.0826
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0638	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0065	0.0065
Brugia malayi	MH2 domain containing protein	0.0144	0.7729	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0065	0.0084
Schistosoma mansoni	jun-related protein	0.0071	0.3516	0.3516
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3059	0.3059
Echinococcus multilocularis	jun protein	0.0087	0.4457	0.4457
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0065	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.3059	0.3958
Loa Loa (eye worm)	RNA binding protein	0.0063	0.3059	0.3958
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0638	0.0638
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0065	0.0065
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0065	0.0065
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0065	0.0065
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.3059	0.3059
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0638	0.0638
Brugia malayi	nuclear hormone receptor	0.0011	0.0065	0.0084
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0638	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0065	0.0084
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0065	0.0065
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0638	0.0638
Echinococcus granulosus	tar DNA binding protein	0.0063	0.3059	0.3059
Schistosoma mansoni	hypothetical protein	0.0184	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0065	0.0084
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0065	0.0084
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0065	0.0084
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0065	0.0065
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0065	0.0084
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0065	0.0065
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0065	0.0065
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0638	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0638	0.0638
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0065	0.0065
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.3059	0.3958
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0065	0.0084
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0638	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0065	0.0065
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0638	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0638	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0065	0.0065
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0065	0.0084
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0065	0.0084
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0065	0.0065
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0065	0.0065
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0638	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0065	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.3059	0.3958
Brugia malayi	TAR-binding protein	0.0063	0.3059	0.3958
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0087	0.4457	0.4457
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0638	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0638	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Schistosoma mansoni	hypothetical protein	0.0071	0.3516	0.3516
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0065	0.0065
Schistosoma mansoni	coup transcription factor	0.0011	0.0065	0.0065
Brugia malayi	RNA binding protein	0.0063	0.3059	0.3958
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0065	0.0084
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0065	0.0065
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0065	0.0065
Echinococcus granulosus	dna polymerase eta	0.0021	0.0638	0.0638
Schistosoma mansoni	hypothetical protein	0.0184	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0638	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3059	0.3059
Brugia malayi	bZIP transcription factor family protein	0.0087	0.4457	0.5766
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0638	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0065	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.3059	0.3059
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0065	0.0065
Brugia malayi	steroid hormone receptor	0.0011	0.0065	0.0084
Onchocerca volvulus		0.0069	0.3378	1
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0638	0.5
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0638	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0638	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0065	0.0084
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0065	0.0084
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0065	0.0065
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0065	0.0084
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0065	0.0065
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0065	0.0065
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0638	0.0826
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0065	0.0065
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0065	0.0065
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0638	0.0638
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0065	0.0065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0065	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0638	0.0826
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0065	0.0084
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0065	0.0065
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0087	0.4457	0.4457
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.7729	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0638	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0638	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0638	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0638	1
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0065	0.0084
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0065	0.0084
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0638	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0065	0.0084
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0638	0.0638
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0065	0.0084
Echinococcus granulosus	jun protein	0.0087	0.4457	0.4457

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	36.6257 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference

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: CHEMBL1724103

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 1482250