TDR Targets

Basic information

Technical information

TDR Targets ID: 1002462
Name: N-[2-[[4-[(4-methylsulfanylphenyl)methylamino ]piperidin-3-yl]amino]-2-oxoethyl]-3-(trifluo romethyl)benzamide
MW: 480.546 | Formula: C23H27F3N4O2S
H donors: 4 H acceptors: 2 LogP: 2.84 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CSc1ccc(cc1)CNC1CCNCC1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
InChi: 1S/C23H27F3N4O2S/c1-33-18-7-5-15(6-8-18)12-28-19-9-10-27-13-20(19)30-21(31)14-29-22(32)16-3-2-4-17(11-16)23(24,25)26/h2-8,11,19-20,27-28H,9-10,12-14H2,1H3,(H,29,32)(H,30,31)
InChiKey: SAQHQBAGPCZQKM-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-[[4-[(4-methylsulfanylphenyl)methylamino]-3-piperidyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
N-[2-[[4-[[4-(methylthio)phenyl]methylamino]-3-piperidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
N-[2-keto-2-[[4-[[4-(methylthio)benzyl]amino]-3-piperidyl]amino]ethyl]-3-(trifluoromethyl)benzamide
N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-C motif) receptor 2	Starlite/ChEMBL	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
Trypanosoma brucei	calpain-like protein, putative	0.0129	0.3	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0028	0.0075	0.025
Brugia malayi	Importin beta-1 subunit	0.0035	0.0264	0.0264
Leishmania major	importin beta-1 subunit, putative	0.0028	0.0075	0.025
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.037	0.994	0.994
Treponema pallidum	fructose-bisphosphate aldolase	0.0338	0.9021	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0035	0.0264	0.088
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0466	0.0517
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	0.0129	0.3	1
Toxoplasma gondii	ABC1 family protein	0.0042	0.0466	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0264	0.0264
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0129	0.3	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0466	0.0466
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0338	0.9021	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0028	0.0075	0.0083
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0466	0.0517
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0466	0.0469
Echinococcus granulosus	snurportin 1	0.037	0.994	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Onchocerca volvulus		0.0182	0.4505	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0466	0.0466
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0466	0.1553
Schistosoma mansoni	hypothetical protein	0.0031	0.0172	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0466	0.0466
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Trichomonas vaginalis	importin beta-1, putative	0.0028	0.0075	0.0083
Schistosoma mansoni	hypothetical protein	0.0031	0.0172	0.0173
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0466	0.0469
Entamoeba histolytica	hypothetical protein	0.0028	0.0075	0.0083
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0466	0.1553
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0466	0.0466
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0129	0.3	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0035	0.0264	0.5667
Brugia malayi	beta-lactamase family protein	0.0042	0.0466	0.0466
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0466	0.0466
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0466	0.0517
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0129	0.3	1
Brugia malayi	Temporarily assigned gene name protein 44	0.0031	0.0173	0.0173
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0129	0.3	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0466	0.0469
Loa Loa (eye worm)	hypothetical protein	0.0182	0.4505	0.4505
Trypanosoma brucei	calpain, putative	0.0129	0.3	1
Loa Loa (eye worm)	tumor suppressor	0.0372	1	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0035	0.0264	0.088
Echinococcus granulosus	importin subunit beta 1	0.0035	0.0264	0.0266
Trichomonas vaginalis	esterase, putative	0.0042	0.0466	0.0517
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0466	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0466	0.0466
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Schistosoma mansoni	importin beta-1	0.0035	0.0264	0.0266
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0165	0.403	0.5503
Brugia malayi	hypothetical protein	0.0031	0.0173	0.0173
Schistosoma mansoni	hypothetical protein	0.037	0.994	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0466	0.0466
Leishmania major	hypothetical protein, conserved	0.0042	0.0466	0.1553
Echinococcus multilocularis	importin subunit beta 1	0.0035	0.0264	0.0266
Plasmodium vivax	importin-beta 2, putative	0.0035	0.0264	0.5667
Echinococcus multilocularis	snurportin 1	0.037	0.994	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0028	0.0075	0.0083
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0129	0.3	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0165	0.403	1
Brugia malayi	RNA, U transporter 1	0.0098	0.2108	0.2108
Echinococcus multilocularis	protein quaking	0.0031	0.0172	0.0173
Echinococcus granulosus	hypothetical protein	0.0031	0.0172	0.0173
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0338	0.9021	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0173	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0466	0.0466
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0466	0.1553
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0466	0.0466
Brugia malayi	beta-lactamase	0.0042	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0466	0.0466
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0266	0.6943	1
Brugia malayi	hypothetical protein	0.0182	0.4505	0.4505
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0466	0.0469
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0165	0.403	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0466	0.0517
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0338	0.9021	1
Echinococcus granulosus	protein quaking	0.0031	0.0172	0.0173
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0338	0.9021	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0129	0.3	1
Trypanosoma brucei	hypothetical protein	0.0129	0.3	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0129	0.3	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0466	0.0517
Plasmodium falciparum	importin beta, putative	0.0035	0.0264	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis	ChEMBL.	18722120
IC50 (binding)	= 97 nM	Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay	ChEMBL.	18722120
IC50 (functional)	= 510 nM	Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced calcium flux by fluorescence-imaging plate assay	ChEMBL.	18722120
Inhibition (binding)	= 46 %	Inhibition of CCR3 at 10 uM	ChEMBL.	18722120

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: CHEMBL495718

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1002462