TDR Targets

Basic information

Technical information

TDR Targets ID: 1548117
Name: [1-[(5-chloropyridin-2-yl)amino]-1-oxopropan- 2-yl] 2-(4-fluorophenyl)acetate
MW: 336.745 | Formula: C16H14ClFN2O3
H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C(=O)Nc1ccc(cn1)Cl)C)Cc1ccc(cc1)F
InChi: 1S/C16H14ClFN2O3/c1-10(16(22)20-14-7-4-12(17)9-19-14)23-15(21)8-11-2-5-13(18)6-3-11/h2-7,9-10H,8H2,1H3,(H,19,20,22)
InChiKey: WSFJDFHWCUSPFU-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

[2-[(5-chloro-2-pyridyl)amino]-1-methyl-2-oxo-ethyl] 2-(4-fluorophenyl)acetate
2-(4-fluorophenyl)acetic acid [2-[(5-chloro-2-pyridyl)amino]-1-methyl-2-oxoethyl] ester
2-(4-fluorophenyl)acetic acid [2-[(5-chloro-2-pyridyl)amino]-2-keto-1-methyl-ethyl] ester
[1-[(5-chloropyridin-2-yl)amino]-1-oxo-propan-2-yl] 2-(4-fluorophenyl)ethanoate
T5356349

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0373	0.0323
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0099	0.3091	0.2823
Plasmodium falciparum	thioredoxin reductase	0.004	0.0461	0.0739
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.1533	0.176
Toxoplasma gondii	thioredoxin reductase	0.004	0.0461	0.0739
Trypanosoma brucei	trypanothione reductase	0.004	0.0461	0.0739
Brugia malayi	beta-lactamase	0.0038	0.0373	0.0413
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0065	0.1582	0.1818
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.1582	0.2146
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0099	0.3091	0.5133
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.9672	1
Leishmania major	dihydroorotate dehydrogenase	0.0163	0.6006	1
Schistosoma mansoni	hypothetical protein	0.0073	0.1946	0.319
Loa Loa (eye worm)	jmjC domain-containing protein	0.01	0.3158	0.3649
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0041	0.0485	0.0733
Trypanosoma cruzi	trypanothione reductase, putative	0.004	0.0461	0.0767
Onchocerca volvulus		0.0032	0.0079	0.0034
Echinococcus granulosus	PHD finger protein rhinoceros	0.0031	0.0045	0.0032
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.2842	0.468
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0373	0.0578
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0373	0.0622
Brugia malayi	beta-lactamase family protein	0.0038	0.0373	0.0413
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0065	0.1582	0.1581
Brugia malayi	jmjC domain containing protein	0.01	0.3158	0.3649
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0373	0.0413
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0068	0.1688	0.2762
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0373	0.0413
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0045	0.0045
Brugia malayi	jmjC domain containing protein	0.0164	0.6043	0.7002
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0102	0.3245	0.3311
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0065	0.1582	0.2563
Loa Loa (eye worm)	hypothetical protein	0.007	0.1795	0.2065
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0373	0.0622
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0373	0.0593
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0373	0.0323
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.2842	0.468
Entamoeba histolytica	hypothetical protein	0.0073	0.1946	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0373	0.0323
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0163	0.6006	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0373	0.0413
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0091	0.2728	0.4543
Brugia malayi	Zinc finger, C2H2 type family protein	0.0064	0.1521	0.1747
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0064	0.1521	0.1192
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0099	0.3091	0.5133
Schistosoma mansoni	jumonji/arid domain-containing protein	0.01	0.3158	0.5222
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0373	0.0323
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.1212	0.1388
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0059	0.1294	0.2107
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0373	0.0547
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0163	0.6006	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0031	0.0045	0.0045
Onchocerca volvulus		0.0038	0.0373	0.033
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0091	0.2728	0.4501
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.0461	0.0514
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0059	0.1294	0.2082
Mycobacterium tuberculosis	Probable dehydrogenase	0.0092	0.2783	0.2831
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0068	0.1688	0.1365
Entamoeba histolytica	hypothetical protein	0.0073	0.1946	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0163	0.6006	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0068	0.1688	0.1365
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0092	0.2783	0.4279
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0064	0.1521	0.1192
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0068	0.1688	0.2739
Brugia malayi	hypothetical protein	0.0073	0.1946	0.2241
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0373	0.0551
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0091	0.2728	0.4526
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.0461	0.0739
Loa Loa (eye worm)	glutathione reductase	0.004	0.0461	0.0514
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0099	0.3091	0.2823
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0373	0.0323
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0373	0.0323
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0079	0.0056
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.2842	0.4692
Toxoplasma gondii	ABC1 family protein	0.0038	0.0373	0.0593
Entamoeba histolytica	hypothetical protein	0.0073	0.1946	1
Echinococcus granulosus	lysine specific demethylase 5A	0.01	0.3158	0.5205
Plasmodium falciparum	phd finger protein, putative	0.0031	0.0045	0.0045
Onchocerca volvulus		0.0038	0.0373	0.033
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.2842	0.3281
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0079	0.0087
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.004	0.0461	0.0414
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.1582	0.2146
Echinococcus multilocularis	lysine specific demethylase 5A	0.01	0.3158	0.519
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0164	0.6043	1
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0091	0.2728	0.4473
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0373	0.0323
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0373	0.0323
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0099	0.3091	0.2823
Brugia malayi	Pre-SET motif family protein	0.0222	0.8622	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0045	0.0031
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.1946	0.319
Mycobacterium tuberculosis	Probable oxidoreductase	0.0102	0.3245	0.3311
Schistosoma mansoni	lipoxygenase	0.0059	0.1294	0.2095
Brugia malayi	Bromodomain containing protein	0.0031	0.0045	0.0031
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0092	0.2783	0.2831
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0163	0.6006	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.2842	0.3281
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0163	0.6006	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0079	0.0056
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.0592	0.0941
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0091	0.2728	0.315
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0018	0.003
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0163	0.6006	1
Echinococcus granulosus	peregrin	0.0031	0.0045	0.0032
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0373	0.0413
Loa Loa (eye worm)	PHD-finger family protein	0.0031	0.0045	0.0031
Schistosoma mansoni	jumonji/arid domain-containing protein	0.01	0.3158	0.5222
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0373	0.0413
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.0592	0.0912
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0068	0.1688	0.2762
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0091	0.2728	0.4181
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0091	0.2728	0.4526
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0064	0.1521	0.1192
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0079	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0373	0.0413
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.2842	0.4692
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0091	0.2728	0.5
Plasmodium vivax	glutathione reductase, putative	0.004	0.0461	0.0739
Brugia malayi	Thioredoxin reductase	0.004	0.0461	0.0514
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0079	0.0056
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0059	0.1313	0.1668
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0092	0.2783	0.2831
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.2842	0.4692
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0065	0.1582	0.2587
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.2842	0.4663
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0163	0.6006	1
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0373	0.0413
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.2842	0.4663
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0373	0.0413
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0091	0.2728	0.4491
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0163	0.6006	0.6959
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0163	0.6006	0.5
Plasmodium falciparum	glutathione reductase	0.004	0.0461	0.0739
Schistosoma mansoni	jumonji domain containing protein	0.0143	0.5102	0.8484
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.8622	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0102	0.3245	0.3311
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0079	0.007
Plasmodium vivax	SET domain protein, putative	0.0032	0.0079	0.0101
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0163	0.6006	1
Brugia malayi	Pre-SET motif family protein	0.0032	0.0079	0.007
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.1946	0.317
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0373	0.0413
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0163	0.6006	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.1946	0.3192
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0065	0.1582	0.2612
Echinococcus granulosus	thioredoxin glutathione reductase	0.0041	0.0485	0.0763
Entamoeba histolytica	hypothetical protein	0.0073	0.1946	1
Leishmania major	hypothetical protein, conserved	0.0038	0.0373	0.0593
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0163	0.6006	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0065	0.1582	0.2579
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0102	0.3245	0.5098
Brugia malayi	beta-lactamase family protein	0.0038	0.0373	0.0413
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0064	0.1521	0.2533
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0079	0.0056
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0091	0.2728	0.315
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0068	0.1688	0.2739
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0373	0.0323
Mycobacterium tuberculosis	Probable reductase	0.0092	0.2783	0.2831
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0373	0.0551
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0018	0.003
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0163	0.6006	0.6184
Onchocerca volvulus		0.0038	0.0373	0.033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0079	0.0056
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0099	0.3091	0.5133
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0059	0.1313	0.2162
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0164	0.6043	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0092	0.2783	0.2831
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0373	0.0593
Brugia malayi	glutathione reductase	0.004	0.0461	0.0514
Toxoplasma gondii	PHD-finger domain-containing protein	0.0031	0.0045	0.0045
Trichomonas vaginalis	set domain proteins, putative	0.0252	1	1
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0099	0.3091	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0079	0.0101
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0092	0.2783	0.2831
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0373	0.0323
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0091	0.2728	0.5
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0064	0.1521	0.1192
Leishmania major	trypanothione reductase	0.004	0.0461	0.0739
Brugia malayi	PHD-finger family protein	0.0031	0.0045	0.0031
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0163	0.6006	0.6959

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1122 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	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: CHEMBL1879357

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 1548117