TDR Targets

Basic information

Technical information

TDR Targets ID: 459773
Name: N-[2-[[(2R)-1-[(2,4-dimethylphenyl)methylamin o]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3- (trifluoromethyl)benzamide
MW: 437.455 | Formula: C22H26F3N3O3
H donors: 4 H acceptors: 3 LogP: 2.6 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H](NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)CNCc1ccc(cc1C)C
InChi: 1S/C22H26F3N3O3/c1-14-6-7-17(15(2)8-14)10-26-11-19(13-29)28-20(30)12-27-21(31)16-4-3-5-18(9-16)22(23,24)25/h3-9,19,26,29H,10-13H2,1-2H3,(H,27,31)(H,28,30)/t19-/m1/s1
InChiKey: KNRXZXWLFHXTFX-LJQANCHMSA-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-[[(1R)-1-[[(2,4-dimethylphenyl)methylamino]methyl]-2-hydroxy-ethyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
N-[2-[[(1R)-1-[[(2,4-dimethylphenyl)methylamino]methyl]-2-hydroxyethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
N-[2-[[(2R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-propan-2-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
N-[2-[[(1R)-1-[[(2,4-dimethylbenzyl)amino]methyl]-2-hydroxy-ethyl]amino]-2-keto-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
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.0889	0.0889
Trichomonas vaginalis	abcb9, putative	0.0011	0.0889	0.9043
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0889	0.9043
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	hypothetical protein	0.0066	1	1
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0889	0.0889
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Brugia malayi	Carboxylesterase family protein	0.0066	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Echinococcus multilocularis	carboxylesterase 5A	0.0066	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0889	0.0889
Brugia malayi	multidrug resistance protein 3	0.0011	0.0889	0.0889
Onchocerca volvulus		0.0011	0.0946	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0946	0.0946
Echinococcus granulosus	acetylcholinesterase	0.0066	1	1
Brugia malayi	Carboxylesterase family protein	0.0011	0.0946	0.0946
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0889	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0011	0.087	0.087
Onchocerca volvulus		0.0011	0.0946	1
Echinococcus granulosus	neuroligin	0.0011	0.0946	0.0946
Entamoeba histolytica	P-glycoprotein-1	0.0011	0.0889	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Brugia malayi	ABC transporter family protein	0.0011	0.0889	0.0889
Trichomonas vaginalis	taga, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.0889	0.0889
Brugia malayi	Carboxylesterase family protein	0.0011	0.0946	0.0946
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0889	0.9043
Plasmodium falciparum	multidrug resistance protein 1	0.0011	0.0889	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0889	0.9043
Trichomonas vaginalis	abcb9, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	hypothetical protein	0.0066	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	acetylcholinesterase 1	0.0066	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0008	0.0351	0.0351
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0011	0.0946	0.0946
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0946	0.0946
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0011	0.0889	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0008	0.0351	0.0351
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0889	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0889	0.0889
Schistosoma mansoni	smdr2	0.0011	0.0889	0.0889
Plasmodium vivax	multidrug resistance protein 1, putative	0.0011	0.0889	0.5
Onchocerca volvulus		0.0011	0.0889	0.9398
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0889	0.0889
Entamoeba histolytica	P-glycoprotein 5, putative	0.0011	0.0889	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Entamoeba histolytica	P-glycoprotein-2, putative	0.0011	0.0889	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0011	0.0946	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0011	0.0946	0.0946
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	carboxylesterase	0.0011	0.0946	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Loa Loa (eye worm)	carboxylesterase	0.0011	0.0946	0.0946
Mycobacterium ulcerans	carboxylesterase, LipT	0.0011	0.0946	0.5
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0889	0.0889
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0011	0.0889	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0011	0.0946	0.0946
Schistosoma mansoni	gliotactin	0.0011	0.0946	0.0946
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0946	0.0946
Echinococcus granulosus	carboxylesterase 5A	0.0066	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0011	0.0889	0.5
Leishmania major	p-glycoprotein	0.0011	0.0889	0.5
Schistosoma mansoni	multidrug resistance protein	0.0011	0.0889	0.0889
Schistosoma mansoni	BC026374 protein (S09 family)	0.0011	0.0946	0.0946
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0011	0.0946	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0889	0.0889
Brugia malayi	Carboxylesterase family protein	0.0011	0.0946	0.0946
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0889	0.0889
Trichomonas vaginalis	abcb9, putative	0.0011	0.0889	0.9043
Echinococcus multilocularis	neuroligin	0.0011	0.0946	0.0946
Onchocerca volvulus		0.0011	0.0946	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0889	0.9043
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0889	0.0889
Echinococcus multilocularis	acetylcholinesterase	0.0066	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0011	0.0946	1
Echinococcus multilocularis	acetylcholinesterase	0.0066	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0889	0.9043
Brugia malayi	hypothetical protein	0.0011	0.0946	0.0946
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0011	0.0889	0.5
Loa Loa (eye worm)	carboxylesterase	0.0066	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0889	0.9043
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0011	0.0946	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0889	0.0889
Onchocerca volvulus		0.0011	0.0946	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0011	0.0946	0.0946
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0889	0.0889
Schistosoma mansoni	acetylcholinesterase	0.0011	0.0946	0.0946
Echinococcus granulosus	para nitrobenzyl esterase	0.0011	0.0946	0.0946
Entamoeba histolytica	P-glycoprotein-5	0.0011	0.0889	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0889	0.9043
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0889	0.0889
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0889	0.9043
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0011	0.087	0.087
Trichomonas vaginalis	spcc417.12 protein, putative	0.0011	0.0946	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0889	0.0889
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0889	0.0889
Brugia malayi	Carboxylesterase family protein	0.0011	0.0946	0.0946
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0889	0.9043
Echinococcus granulosus	multidrug resistance protein 1	0.0008	0.0351	0.0351
Onchocerca volvulus		0.0011	0.0946	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0011	0.087	0.087
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0889	0.0889
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0011	0.0946	0.0946
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0889	0.0889
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0889	0.9043
Entamoeba histolytica	P-glycoprotein-2	0.0011	0.0889	0.5
Entamoeba histolytica	P-glycoprotein-2	0.0011	0.0889	0.5
Echinococcus granulosus	acetylcholinesterase	0.0066	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0011	0.0946	0.0946
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0889	0.9043
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0011	0.0889	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0889	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0946	0.0946
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0889	0.9043

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2200 nM	Displacement of [125-I]MCP1 from CCR2 on human PBMC	ChEMBL.	22475558
IC50 (binding)	= 2.2 uM	Displacement of [125]MCP1 from CCR2 in human PBMCs	ChEMBL.	17720492
IC50 (binding)	= 2.2 uM	Displacement of [125]MCP1 from CCR2 in human PBMCs	ChEMBL.	17720492
Inhibition (binding)	< 30 %	Inhibition of CCR1 at 10 uM	ChEMBL.	17720492
Inhibition (binding)	< 30 %	Inhibition of CCR1 at 10 uM	ChEMBL.	17720492

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: CHEMBL399328
PubChem: 10203447

Bibliographic References

2 literature references were 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 459773