TDR Targets

Basic information

Technical information

TDR Targets ID: 1216599
Name: N-(3-chloro-4-fluorophenyl)-1-pyrazin-2-ylpip eridine-3-carboxamide
MW: 334.776 | Formula: C16H16ClFN4O
H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCCN(C1)c1cnccn1)Nc1ccc(c(c1)Cl)F
InChi: 1S/C16H16ClFN4O/c17-13-8-12(3-4-14(13)18)21-16(23)11-2-1-7-22(10-11)15-9-19-5-6-20-15/h3-6,8-9,11H,1-2,7,10H2,(H,21,23)
InChiKey: LBLQFHVWJCFFNM-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-(3-chloro-4-fluoro-phenyl)-1-pyrazin-2-yl-piperidine-3-carboxamide
N-(3-chloro-4-fluorophenyl)-1-(2-pyrazinyl)-3-piperidinecarboxamide
N-(3-chloro-4-fluoro-phenyl)-1-pyrazin-2-yl-nipecotamide
D216-0092
NCGC00117048-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
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	Probable aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Trichomonas vaginalis	acetylornithine aminotransferase, putative	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	Get druggable targets OG5_128068	All targets in OG5_128068

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	437 aa	397 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0121	0.3927	0.3757
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0944	0.0691
Mycobacterium tuberculosis	Probable reductase	0.0121	0.3927	0.3757
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0944	0.0691
Echinococcus granulosus	Aminotransferase class III	0.0026	0.0272	0.2083
Plasmodium falciparum	glutathione reductase	0.0053	0.1308	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0944	0.7218
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0053	0.1308	0.1065
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0134	0.4448	0.4292
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0944	0.7218
Echinococcus granulosus	ornithine aminotransferase	0.0026	0.0272	0.2083
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0944	0.0691
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0854	0.5371
Brugia malayi	glutathione reductase	0.0053	0.1308	0.8224
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1591	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0944	0.0691
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0944	0.1104
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0944	0.0691
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0944	0.0691
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1591	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0053	0.1308	1
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0184	0.6359	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0943	0.1631
Brugia malayi	beta-lactamase family protein	0.0043	0.0944	0.5937
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0944	0.1104
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0943	0.7209
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0944	0.6486
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0121	0.3927	0.3757
Plasmodium falciparum	thioredoxin reductase	0.0053	0.1308	1
Mycobacterium ulcerans	lipase LipD	0.0043	0.0944	0.1104
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0134	0.4448	0.4292
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0944	0.5937
Mycobacterium tuberculosis	Probable dehydrogenase	0.0121	0.3927	0.3757
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0854	0.5371
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0944	0.0691
Brugia malayi	hypothetical protein	0.0043	0.0943	0.5929
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0944	0.1104
Brugia malayi	Thioredoxin reductase	0.0053	0.1308	0.8224
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0026	0.0272	0.0471
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0026	0.0272	0.5
Brugia malayi	beta-lactamase	0.0043	0.0944	0.5937
Plasmodium vivax	thioredoxin reductase, putative	0.0053	0.1308	1
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0272	0.2083
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0053	0.1308	1
Loa Loa (eye worm)	thioredoxin reductase	0.0053	0.1308	0.8224
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0944	0.5937
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0944	0.1633
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0944	0.5937
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0944	0.1633
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0026	0.0272	0.5
Onchocerca volvulus		0.0043	0.0944	0.5
Echinococcus multilocularis	Aminotransferase class III	0.0026	0.0272	0.2083
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0944	0.0691
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	0.6359	0.6257
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0944	0.5937
Loa Loa (eye worm)	hypothetical protein	0.006	0.1591	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0944	0.1104
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0944	0.5937
Toxoplasma gondii	ABC1 family protein	0.0043	0.0944	0.6486
Loa Loa (eye worm)	glutathione reductase	0.0053	0.1308	0.8224
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0121	0.3927	0.3757
Brugia malayi	beta-lactamase family protein	0.0043	0.0944	0.5937
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0944	0.5937
Echinococcus multilocularis	ornithine aminotransferase	0.0026	0.0272	0.2083
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0943	0.7209
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	0.6359	1
Toxoplasma gondii	thioredoxin reductase	0.0053	0.1308	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0943	0.1631
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0944	0.0691
Mycobacterium ulcerans	hypothetical protein	0.0184	0.6359	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0134	0.4448	0.686
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0944	0.1104
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0944	0.5937
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1591	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0944	0.5937
Plasmodium vivax	glutathione reductase, putative	0.0053	0.1308	1
Onchocerca volvulus		0.0043	0.0944	0.5
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0944	0.5937
Leishmania major	trypanothione reductase	0.0053	0.1308	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0121	0.3927	0.3757
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	0.6359	0.6257
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0944	0.1104
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	0.6359	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0121	0.3927	0.6005
Onchocerca volvulus		0.0043	0.0944	0.5
Trypanosoma brucei	trypanothione reductase	0.0053	0.1308	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0944	0.0691
Echinococcus granulosus	thioredoxin glutathione reductase	0.0053	0.1308	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0026	0.0272	0.1713
Schistosoma mansoni	hypothetical protein	0.0041	0.0854	0.1477
Mycobacterium tuberculosis	Probable oxidoreductase	0.0134	0.4448	0.4292

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	3.25 uM	PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.6234 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)	7.3753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 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)	12.9953 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	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: CHEMBL1310068

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 1216599