TDR Targets

Basic information

Technical information

TDR Targets ID: 1410919
Name: N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2- yl]amino]ethyl]methanesulfonamide
MW: 317.716 | Formula: C9H11ClF3N3O2S
H donors: 2 H acceptors: 3 LogP: 1.79 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cc(cnc1NCCNS(=O)(=O)C)C(F)(F)F
InChi: 1S/C9H11ClF3N3O2S/c1-19(17,18)16-3-2-14-8-7(10)4-6(5-15-8)9(11,12)13/h4-5,16H,2-3H2,1H3,(H,14,15)
InChiKey: SAMQBRCYETZYQM-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

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]ethyl]methanesulfonamide
8N-045
MLS000755198
N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)methanesulfonamide
SMR000338072

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
Schistosoma mansoni	sodium-dependent amino acid transporter	0.013	0.1431	0.1292
Onchocerca volvulus		0.0043	0.0267	0.0267
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.013	0.1431	0.1422
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0267	0.0789
Brugia malayi	beta-lactamase family protein	0.0043	0.0267	0.0267
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.013	0.1431	0.1431
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0267	0.1005
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.013	0.1431	0.1422
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0267	0.0108
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0267	0.076
Entamoeba histolytica	hypothetical protein	0.0036	0.016	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0267	0.0267
Plasmodium falciparum	amino acid transporter, putative	0.013	0.1431	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.013	0.1431	0.1292
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.013	0.1431	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.013	0.1431	0.1431
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.013	0.1431	1
Brugia malayi	hypothetical protein	0.013	0.1431	0.1431
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0267	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0764	1	1
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0025	0.0011	0.0032
Brugia malayi	hypothetical protein	0.0036	0.016	0.016
Loa Loa (eye worm)	glutaminase	0.0274	0.3379	0.3379
Trichomonas vaginalis	glutaminase, putative	0.0274	0.3379	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.013	0.1431	0.1422
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.013	0.1431	0.1422
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.013	0.1431	0.1431
Echinococcus multilocularis	serotonin transporter	0.0764	1	1
Plasmodium vivax	amine transporter, putative	0.013	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3433	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.013	0.1431	0.1431
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.013	0.1431	0.1431
Brugia malayi	glutaminase DH11.1	0.0274	0.3379	0.3379
Plasmodium falciparum	transporter, putative	0.013	0.1431	0.5
Loa Loa (eye worm)	hypothetical protein	0.029	0.3599	0.3599
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.2558	1
Echinococcus granulosus	serotonin transporter	0.0764	1	1
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0025	0.0011	0.0032
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Leishmania major	hypothetical protein, conserved	0.0043	0.0267	0.1043
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0011	0.0032
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0267	0.0777
Loa Loa (eye worm)	glutaminase 2	0.0274	0.3379	0.3379
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0267	0.0267
Entamoeba histolytica	hypothetical protein	0.0036	0.016	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0267	0.0777
Schistosoma mansoni	glutaminase	0.0274	0.3379	0.3271
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.013	0.1431	0.1422
Brugia malayi	NNMT/PNMT/TEMT family protein	0.029	0.3599	0.3599
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0267	0.0267
Treponema pallidum	sodium- and chloride- dependent transporter	0.0764	1	0.5
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0011	0.0032
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0267	0.0267
Brugia malayi	beta-lactamase	0.0043	0.0267	0.0267
Toxoplasma gondii	hypothetical protein	0.013	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.0764	1	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0764	1	1
Loa Loa (eye worm)	serotonin transporter b	0.0764	1	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0764	1	1
Mycobacterium ulcerans	glutaminase	0.0274	0.3379	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0267	0.0777
Echinococcus multilocularis	sodium and chloride dependent glycine	0.013	0.1431	0.1422
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0267	0.0789
Plasmodium vivax	hypothetical protein, conserved	0.013	0.1431	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0267	0.0267
Toxoplasma gondii	hypothetical protein	0.013	0.1431	1
Mycobacterium ulcerans	lipase LipD	0.0043	0.0267	0.0789
Echinococcus granulosus	sodium and chloride dependent glycine	0.013	0.1431	0.1422
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Loa Loa (eye worm)	norepinephrine transporter	0.0764	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.013	0.1431	0.1431
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.013	0.1431	0.1292
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0267	0.0267
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.013	0.1431	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0267	0.0777
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0267	0.0256
Onchocerca volvulus		0.0764	1	1
Onchocerca volvulus		0.0043	0.0267	0.0267
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0267	0.0777
Entamoeba histolytica	hypothetical protein	0.0036	0.016	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.5272	0.5272
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0267	0.0777
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.2558	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0267	0.076
Onchocerca volvulus		0.013	0.1431	0.1431
Onchocerca volvulus		0.0043	0.0267	0.0267
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.013	0.1431	0.1292
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.016	0.015
Brugia malayi	Dopamine receptor protein 1	0.0414	0.5272	0.5272
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0267	0.0267
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0267	0.076
Schistosoma mansoni	sodium/chloride dependent transporter	0.013	0.1431	0.1292
Trypanosoma brucei	hypothetical protein, conserved	0.0213	0.2558	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0267	0.0789
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.013	0.1431	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.016	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0267	0.0267
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.013	0.1431	0.1422
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0267	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0764	1	1
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0025	0.0011	0.0031
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0267	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0267	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0267	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0267	0.0267
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0267	0.1005
Onchocerca volvulus		0.013	0.1431	0.1431
Schistosoma mansoni	sodium/chloride dependent transporter	0.013	0.1431	0.1292
Onchocerca volvulus		0.013	0.1431	0.1431
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.013	0.1431	0.1292
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Mycobacterium tuberculosis	Conserved protein	0.0025	0.0011	0.0031
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0267	0.076
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.013	0.1431	0.1422
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0267	0.0789
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.013	0.1431	0.1422
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0267	0.0777
Schistosoma mansoni	sodium/chloride dependent transporter	0.0764	1	1
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.029	0.3599	0.3599
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0267	0.0777
Leishmania major	hypothetical protein, conserved	0.0213	0.2558	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0267	0.076
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0267	0.076
Loa Loa (eye worm)	hypothetical protein	0.013	0.1431	0.1431
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0025	0.0011	0.0032
Loa Loa (eye worm)	hypothetical protein	0.029	0.3599	0.3599
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.013	0.1431	0.1292
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.013	0.1431	0.1292
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.013	0.1431	0.1292
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0267	0.0267
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0025	0.0011	0.0042
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.016	0.015
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.013	0.1431	0.1292
Echinococcus granulosus	sodium and chloride dependent glycine	0.013	0.1431	0.1422
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0267	0.0777

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3294 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
Potency (functional)	5.2213 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)	= 14.1254 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)	22.3872 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
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1546581

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1410919