TDR Targets

Basic information

Technical information

TDR Targets ID: 1098900
Name: 3-[2-[[1-(2-fluorophenyl)-3-methylbutyl]carba moyl]-4-(phenoxymethyl)phenyl]propanoic acid
MW: 463.541 | Formula: C28H30FNO4
H donors: 2 H acceptors: 3 LogP: 5.74 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCc1ccc(cc1C(=O)NC(c1ccccc1F)CC(C)C)COc1ccccc1
InChi: 1S/C28H30FNO4/c1-19(2)16-26(23-10-6-7-11-25(23)29)30-28(33)24-17-20(12-13-21(24)14-15-27(31)32)18-34-22-8-4-3-5-9-22/h3-13,17,19,26H,14-16,18H2,1-2H3,(H,30,33)(H,31,32)
InChiKey: ZUASJMLJMPWKTC-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

3-[2-[[1-(2-fluorophenyl)-3-methyl-butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
3-[2-[[[1-(2-fluorophenyl)-3-methylbutyl]amino]-oxomethyl]-4-(phenoxymethyl)phenyl]propanoic acid
3-[2-[[1-(2-fluorophenyl)-3-methyl-butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propionic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	prostaglandin E receptor 3 (subtype EP3)	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
Echinococcus multilocularis	para nitrobenzyl esterase	0.0055	0.0749	0.1041
Onchocerca volvulus		0.0055	0.0749	0.0996
Trichomonas vaginalis	D-aminoacylase, putative	0.0083	0.1287	0.1809
Mycobacterium tuberculosis	Conserved protein	0.0083	0.1287	0.0582
Mycobacterium tuberculosis	Conserved protein	0.0083	0.1287	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0328	0.6055	0.6094
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0044	0.0526	0.0715
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0055	0.0749	0.1041
Schistosoma mansoni	hypothetical protein	0.0019	0.0035	0.0058
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0044	0.0526	0.5
Echinococcus granulosus	acetylcholinesterase	0.0328	0.6055	0.8777
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0038	0.0062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0666	0.11
Onchocerca volvulus		0.026	0.4734	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.09	0.0163
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0459	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1287	0.1267
Schistosoma mansoni	hypothetical protein	0.0186	0.3293	0.5438
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.0526	0.4086
Toxoplasma gondii	ABC1 family protein	0.0083	0.1287	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0055	0.0749	0.1237
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0666	0.092
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0444	0.0596
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0055	0.0749	0.1041
Leishmania major	hypothetical protein, conserved	0.0083	0.1287	1
Plasmodium vivax	hypothetical protein, conserved	0.0083	0.1287	1
Onchocerca volvulus		0.0055	0.0749	0.0996
Echinococcus multilocularis	zinc finger protein	0.0022	0.0092	0.0083
Schistosoma mansoni	tar DNA-binding protein	0.0281	0.5143	0.8493
Loa Loa (eye worm)	hypothetical protein	0.004	0.0459	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0548	0.0519
Brugia malayi	beta-lactamase family protein	0.0083	0.1287	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1287	0.1267
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0749	0.1237
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0666	0.092
Brugia malayi	beta-lactamase	0.0083	0.1287	0.1267
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0309	0.0398
Loa Loa (eye worm)	acetylcholinesterase 1	0.0328	0.6055	0.6094
Echinococcus multilocularis	acetylcholinesterase	0.0328	0.6055	0.8777
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0083	0.1287	1
Onchocerca volvulus		0.0083	0.1287	0.2211
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0589	0.056
Echinococcus multilocularis	neuroligin	0.0055	0.0749	0.1041
Brugia malayi	PHD-finger family protein	0.0028	0.0207	0.0174
Brugia malayi	Pre-SET motif family protein	0.0228	0.412	0.4134
Onchocerca volvulus		0.0055	0.0749	0.0996
Trypanosoma cruzi	hypothetical protein, conserved	0.0083	0.1287	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.09	0.6047
Schistosoma mansoni	tar DNA-binding protein	0.0281	0.5143	0.8493
Schistosoma mansoni	tar DNA-binding protein	0.0281	0.5143	0.8493
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Schistosoma mansoni	hypothetical protein	0.0019	0.0035	0.0058
Echinococcus granulosus	acetylcholinesterase	0.0328	0.6055	0.8777
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0019	0.0038	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0309	0.051
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0666	0.092
Trichomonas vaginalis	D-aminoacylase, putative	0.0083	0.1287	0.1809
Schistosoma mansoni	hypothetical protein	0.0019	0.0035	0.0058
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0044	0.0526	0.0715
Mycobacterium ulcerans	lipase LipD	0.0083	0.1287	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.0676	0.0934
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.0526	0.4086
Brugia malayi	Bromodomain containing protein	0.0042	0.0495	0.0466
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.09	0.1261
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0824	0.0798
Onchocerca volvulus		0.0054	0.0728	0.0947
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0055	0.0749	0.1041
Brugia malayi	TAR-binding protein	0.0281	0.5143	0.517
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0044	0.0526	0.0715
Loa Loa (eye worm)	TAR-binding protein	0.0281	0.5143	0.517
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0083	0.1287	0.0582
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.0728	0.1202
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.0956	0.1343
Onchocerca volvulus		0.0055	0.0749	0.0996
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0115	0.008
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0526	0.9914	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1287	0.1267
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.09	0.1487
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0019	0.0038	0.0004
Onchocerca volvulus		0.0083	0.1287	0.2211
Brugia malayi	Carboxylesterase family protein	0.0055	0.0749	0.0723
Echinococcus multilocularis	tumor protein p63	0.0371	0.6894	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Schistosoma mansoni	gliotactin	0.0055	0.0749	0.1237
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0044	0.0526	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0526	0.9914	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.09	0.6995
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0281	0.5143	0.517
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0728	0.0701
Trichomonas vaginalis	esterase, putative	0.0083	0.1287	0.1809
Schistosoma mansoni	hypothetical protein	0.0019	0.0035	0.0058
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0055	0.0749	0.0531
Schistosoma mansoni	zinc finger protein	0.0022	0.0092	0.0152
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0083	0.1287	0.0582
Mycobacterium tuberculosis	Probable lipase LipD	0.0083	0.1287	0.0582
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0044	0.0526	0.4086
Schistosoma mansoni	acetylcholinesterase	0.0055	0.0749	0.1237
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0156	0.0176
Echinococcus multilocularis	carboxylesterase 5A	0.0328	0.6055	0.8777
Brugia malayi	Carboxylesterase family protein	0.0328	0.6055	0.6094
Echinococcus granulosus	geminin	0.0186	0.3293	0.475
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1194	0.1173
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.09	0.2809
Mycobacterium tuberculosis	Probable esterase LipL	0.0083	0.1287	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0497	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1287	0.1267
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.09	0.2809
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0309	0.051
Brugia malayi	RNA binding protein	0.0281	0.5143	0.517
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.0956	0.1343
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0083	0.1287	0.1267
Mycobacterium tuberculosis	Conserved protein	0.0083	0.1287	0.0582
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0666	0.0639
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0824	0.0798
Echinococcus granulosus	tar DNA binding protein	0.0281	0.5143	0.7447
Brugia malayi	hypothetical protein	0.0055	0.0749	0.0723
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0083	0.1287	0.2126
Mycobacterium ulcerans	beta-lactamase	0.0083	0.1287	1
Brugia malayi	Carboxylesterase family protein	0.0055	0.0749	0.0723
Trichomonas vaginalis	D-aminoacylase, putative	0.0083	0.1287	0.1809
Echinococcus granulosus	neuroligin	0.0055	0.0749	0.1041
Loa Loa (eye worm)	carboxylesterase	0.0328	0.6055	0.6094
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0749	0.1237
Echinococcus granulosus	zinc finger protein	0.0022	0.0092	0.0083
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0083	0.1287	0.1825
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0676	0.1116
Echinococcus granulosus	ubiquitin specific protease 41	0.0044	0.0526	0.0715
Trichomonas vaginalis	set domain proteins, putative	0.026	0.4734	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0083	0.1287	0.0582
Loa Loa (eye worm)	carboxylesterase	0.0055	0.0749	0.0723
Brugia malayi	RNA recognition motif domain containing protein	0.0281	0.5143	0.517
Echinococcus multilocularis	geminin	0.0186	0.3293	0.475
Brugia malayi	Pre-SET motif family protein	0.0033	0.0309	0.0277
Brugia malayi	Bromodomain containing protein	0.0083	0.1286	0.1266
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0444	0.0596
Echinococcus multilocularis	acetylcholinesterase	0.0328	0.6055	0.8777
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0285	0.0364
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0156	0.0258
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0666	0.0639
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0666	0.11
Echinococcus granulosus	tumor protein p63	0.0371	0.6894	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0666	0.092
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0083	0.1287	0.1267
Mycobacterium leprae	conserved hypothetical protein	0.0083	0.1287	0.5
Mycobacterium leprae	Probable lipase LipE	0.0083	0.1287	0.5
Echinococcus multilocularis	ubiquitin specific protease 41	0.0044	0.0526	0.0715
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0051	0.0016
Trichomonas vaginalis	penicillin-binding protein, putative	0.0083	0.1287	0.1809
Mycobacterium ulcerans	hypothetical protein	0.0083	0.1287	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.0676	0.0934
Mycobacterium ulcerans	esterase/lipase LipP	0.0083	0.1287	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1287	0.1267
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0044	0.0526	0.4086
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0055	0.0749	0.1237
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.09	0.2809
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0676	0.1116
Loa Loa (eye worm)	hypothetical protein	0.0328	0.6055	0.6094
Schistosoma mansoni	hypothetical protein	0.0023	0.0115	0.019
Schistosoma mansoni	hypothetical protein	0.0186	0.3293	0.5438
Brugia malayi	Carboxylesterase family protein	0.0055	0.0749	0.0723
Echinococcus granulosus	carboxylesterase 5A	0.0328	0.6055	0.8777
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0676	0.0648
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0228	0.412	0.4134
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0044	0.0526	0.0869
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0156	0.0176
Schistosoma mansoni	BC026374 protein (S09 family)	0.0055	0.0749	0.1237
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0083	0.1287	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0526	0.0497
Trypanosoma cruzi	hypothetical protein, conserved	0.0083	0.1287	1
Onchocerca volvulus		0.0083	0.1287	0.2211
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0044	0.0526	0.0497
Loa Loa (eye worm)	RNA binding protein	0.0281	0.5143	0.517
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0824	0.0798
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0824	0.0798
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1287	0.1267
Echinococcus multilocularis	tar DNA binding protein	0.0281	0.5143	0.7447
Echinococcus granulosus	para nitrobenzyl esterase	0.0055	0.0749	0.1041
Schistosoma mansoni	bromodomain containing protein	0.007	0.1034	0.1707
Trichomonas vaginalis	penicillin-binding protein, putative	0.0083	0.1287	0.1809
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0328	0.6055	1
Mycobacterium tuberculosis	Probable hydrolase	0.0083	0.1287	0.0582
Schistosoma mansoni	tar DNA-binding protein	0.0281	0.5143	0.8493
Schistosoma mansoni	tar DNA-binding protein	0.0281	0.5143	0.8493
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0044	0.0526	0.0869
Brugia malayi	beta-lactamase family protein	0.0083	0.1287	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0666	0.11
Trypanosoma brucei	hypothetical protein, conserved	0.0083	0.1287	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0055	0.0749	0.0531
Brugia malayi	Carboxylesterase family protein	0.0328	0.6055	0.6094
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0038	0.0062
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.09	0.1487
Schistosoma mansoni	hypothetical protein	0.004	0.0459	0.0758
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0083	0.1287	0.2126
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0044	0.0526	0.0715
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0749	0.0723
Loa Loa (eye worm)	beta-lactamase	0.0083	0.1287	0.1267
Echinococcus granulosus	BC026374 protein S09 family	0.0055	0.0749	0.1041
Brugia malayi	Carboxylesterase family protein	0.0055	0.0749	0.0723
Loa Loa (eye worm)	carboxylesterase	0.0055	0.0749	0.0723
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.09	0.1261
Echinococcus granulosus	beta LACTamase domain containing family member	0.0083	0.1287	0.1825
Onchocerca volvulus		0.0055	0.0749	0.0996

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 130 nM	Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry	ChEMBL.	20129791
Ki (binding)	= 1.4 nM	Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane	ChEMBL.	20129791

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: CHEMBL602688

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 1098900