TDR Targets

Basic information

Technical information

TDR Targets ID: 143542
Name: N-[3-(dimethylamino)propyl]-2-[2-[(4-fluoroph enyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl )methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifl uoromethyl)phenyl]phenyl]methyl]acetamide
MW: 706.795 | Formula: C37H38F4N6O2S
H donors: 0 H acceptors: 3 LogP: 6.16 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCN(C(=O)Cn1cc(Cc2cnn(c2)C)c(=O)nc1SCc1ccc(cc1)F)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C
InChi: 1S/C37H38F4N6O2S/c1-44(2)17-4-18-46(22-26-5-9-29(10-6-26)30-11-13-32(14-12-30)37(39,40)41)34(48)24-47-23-31(19-28-20-42-45(3)21-28)35(49)43-36(47)50-25-27-7-15-33(38)16-8-27/h5-16,20-21,23H,4,17-19,22,24-25H2,1-3H3
InChiKey: XTEOOGWMTJUIJA-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-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxo-pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylthio]-5-[(1-methyl-4-pyrazolyl)methyl]-4-oxo-1-pyrimidinyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxo-pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamide
N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorobenzyl)thio]-4-keto-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-yl]-N-[4-[4-(trifluoromethyl)phenyl]benzyl]acetamide
N-(3-dimethylaminopropyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
N-(3-dimethylaminopropyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxo-pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
N-(3-dimethylaminopropyl)-2-[2-[(4-fluorophenyl)methylthio]-5-[(1-methyl-4-pyrazolyl)methyl]-4-oxo-1-pyrimidinyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
N-(3-dimethylaminopropyl)-2-[2-[(4-fluorobenzyl)thio]-4-keto-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-1-yl]-N-[4-[4-(trifluoromethyl)phenyl]benzyl]acetamide
N-(3-dimethylaminopropyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxo-pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phospholipase A2, group VII (platelet-activating factor acetylhydrolase, plasma)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	platelet-activating factor acetylhydrolase	Get druggable targets OG5_129351	All targets in OG5_129351
Leishmania mexicana	phospholipase A2-like protein, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Onchocerca volvulus		Get druggable targets OG5_129351	All targets in OG5_129351
Leishmania braziliensis	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Trypanosoma brucei gambiense	phospholipase A2-like protein, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Brugia malayi	Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein	Get druggable targets OG5_129351	All targets in OG5_129351
Trypanosoma congolense	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Onchocerca volvulus		Get druggable targets OG5_129351	All targets in OG5_129351
Leishmania major	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Trypanosoma brucei	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Leishmania infantum	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Leishmania donovani	phospholipase A2-like protein, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Onchocerca volvulus		Get druggable targets OG5_129351	All targets in OG5_129351
Trypanosoma cruzi	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351
Trypanosoma cruzi	phospholipase A1, putative	Get druggable targets OG5_129351	All targets in OG5_129351

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
Onchocerca volvulus		0.0402	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0853	0.0732
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0154	0.2932	1
Echinococcus granulosus	cathepsin b	0.0171	0.3419	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0066	0.0415	0.0552
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0237	0.5293	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0081	0.0853	0.258
Toxoplasma gondii	cathepsin CPL	0.0081	0.0853	0.0898
Onchocerca volvulus		0.0402	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.0853	0.0732
Trypanosoma cruzi	phospholipase A1, putative	0.0402	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.1324	0.1834
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.1367	0.2395
Onchocerca volvulus	Cathepsin L homolog	0.0081	0.0853	0.0732
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0624	0.0624
Giardia lamblia	Encystation-specific protease	0.0102	0.1432	0.2084
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.0184	0.3791	0.3709
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0066	0.0415	0.1017
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Onchocerca volvulus		0.0081	0.0853	0.0732
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Onchocerca volvulus	Cathepsin F homolog	0.0081	0.0853	0.0732
Trypanosoma brucei	phospholipase A1, putative	0.0402	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.0853	0.0732
Echinococcus multilocularis	cathepsin b	0.0171	0.3419	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0171	0.3419	0.3332
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Onchocerca volvulus		0.0081	0.0853	0.0732
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0237	0.5293	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.0853	0.14
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.1324	0.3629
Onchocerca volvulus		0.0081	0.0853	0.0732
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0853	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0853	0.0853
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0237	0.5293	1
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0853	0.0732
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Brugia malayi	latrophilin 2 splice variant baaae	0.0073	0.0624	0.05
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Toxoplasma gondii	cathepsin CPC1	0.0237	0.5293	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0171	0.3419	0.6369
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1324	0.1324
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0102	0.1432	0.2084
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	0.3419	0.6369
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0081	0.0853	0.0853
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0237	0.5293	1
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.1324	0.1209
Onchocerca volvulus		0.0081	0.0853	0.0732
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0237	0.5293	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0066	0.0415	0.0289
Echinococcus granulosus	Niemann Pick C1 protein	0.014	0.2522	0.7272
Echinococcus multilocularis	Niemann Pick C1 protein	0.014	0.2522	0.6503
Loa Loa (eye worm)	platelet-activating factor acetylhydrolase	0.0402	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	0.3419	0.6369
Loa Loa (eye worm)	cathepsin B	0.0066	0.0415	0.0415
Leishmania major	phospholipase A1, putative	0.0402	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Onchocerca volvulus		0.0081	0.0853	0.0732
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.0853	0.6057
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0237	0.5293	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	0.3419	0.6369
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0853	0.0732
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0853	0.0732
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0107	0.1593	0.1481
Echinococcus granulosus	cathepsin b	0.0171	0.3419	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0102	0.1432	0.2084
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0131	0.0131
Onchocerca volvulus		0.0402	1	1
Schistosoma mansoni	hypothetical protein	0.0073	0.0624	0.0956
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0853	0.0732
Trypanosoma cruzi	phospholipase A1, putative	0.0402	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0081	0.0853	0.2198
Loa Loa (eye worm)	hypothetical protein	0.0171	0.3419	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0131	0.0131
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0131	0.0131
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0102	0.1432	0.1303
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0107	0.1593	0.1593
Echinococcus multilocularis	cathepsin b	0.0171	0.3419	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Loa Loa (eye worm)	cysteine protease	0.0081	0.0853	0.0853
Entamoeba histolytica	cysteine protease, putative	0.0081	0.0853	0.6057
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0081	0.0853	0.2198
Loa Loa (eye worm)	fibroinase	0.0081	0.0853	0.0853
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.0853	0.0732
Schistosoma mansoni	hypothetical protein	0.0168	0.3337	0.621
Brugia malayi	cathepsin B-like cysteine proteinase	0.0171	0.3419	0.3332
Loa Loa (eye worm)	ctsf protein	0.0081	0.0853	0.0853
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.0853	0.6057
Echinococcus granulosus	geminin	0.0168	0.3337	0.9751
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0107	0.1593	0.1481
Echinococcus granulosus	expressed conserved protein	0.0092	0.1155	0.3114
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1593	0.1593
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.0853	0.0732
Trypanosoma cruzi	cruzipain precursor, putative	0.0081	0.0853	0.0732
Onchocerca volvulus		0.0081	0.0853	0.0732
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0102	0.1432	0.1303
Onchocerca volvulus	Cathepsin L homolog	0.0081	0.0853	0.0732
Leishmania major	cysteine peptidase A (CPA)	0.0081	0.0853	0.0457
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.0853	0.14
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Leishmania major	cathepsin L-like protease	0.0081	0.0853	0.0457
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.0184	0.3791	0.3709
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0098	0.1324	1
Echinococcus granulosus	cathepsin l1	0.0081	0.0853	0.2198
Brugia malayi	Papain family cysteine protease containing protein	0.0081	0.0853	0.0732
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0853	0.258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Toxoplasma gondii	cathepsin CPC2	0.0102	0.1432	0.2084
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.0853	0.258
Onchocerca volvulus		0.0081	0.0853	0.0732
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.0853	0.0457
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0081	0.0853	0.258
Schistosoma mansoni	hypothetical protein	0.0168	0.3337	0.621
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0237	0.5293	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0081	0.0853	0.0853
Echinococcus multilocularis	geminin	0.0168	0.3337	0.9681
Echinococcus multilocularis	expressed conserved protein	0.0092	0.1155	0.1175

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 nM	Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated	ChEMBL.	12182870
IC50 (binding)	= 1 nM	Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated	ChEMBL.	12182870
Inhibition (binding)	= 8 %	Binding against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) in WHHL rabbit plasma (100 nM)	ChEMBL.	12182870
Inhibition (binding)	= 8 %	Binding against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) in WHHL rabbit plasma (100 nM)	ChEMBL.	12182870
Inhibition (binding)	= 18 %	Binding against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) in whole human plasma (10 nM)	ChEMBL.	12182870
Inhibition (binding)	= 18 %	Binding against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) in whole human plasma (10 nM)	ChEMBL.	12182870

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: CHEMBL86367
PubChem: 23395778

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 143542