TDR Targets

Basic information

Technical information

TDR Targets ID: 1463349
Name: 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]met hyl]2,3-dihydroindole-7-carbonyl]amino]ethyl] benzoic acid
MW: 468.468 | Formula: C26H23F3N2O3
H donors: 2 H acceptors: 3 LogP: 5.16 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](c1ccc(cc1)C(=O)O)NC(=O)c1cccc2c1N(CC2)Cc1ccc(cc1)C(F)(F)F
InChi: 1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1
InChiKey: NWGQTCGHEGCTHV-INIZCTEOSA-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

4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indoline-7-carbonyl]amino]ethyl]benzoic acid
4-[(1S)-1-[[oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]-7-indolinyl]methyl]amino]ethyl]benzoic acid
4-[(1S)-1-[[1-[4-(trifluoromethyl)benzyl]indoline-7-carbonyl]amino]ethyl]benzoic acid
4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-7-yl]carbonylamino]ethyl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin E receptor 4 (subtype EP4)	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 granulosus	methionyl aminopeptidase 1 M24 family	0.0051	0.0909	0.083
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Loa Loa (eye worm)	FAD binding domain-containing protein	0.003	0.0374	0.0291
Leishmania major	aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0639
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0051	0.0909	0.0909
Entamoeba histolytica	methionine aminopeptidase, putative	0.0411	1	1
Plasmodium vivax	methionine aminopeptidase 1c, putative	0.0051	0.0909	0.0639
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0051	0.0909	0.0639
Schistosoma mansoni	Xaa-Pro dipeptidase (M24 family)	0.0051	0.0909	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0909	0.083
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0639
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0411	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.003	0.0374	0.0291
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Loa Loa (eye worm)	hypothetical protein	0.003	0.0374	0.0291
Mycobacterium leprae	Probable cytoplasmic peptidase PepQ	0.0051	0.0909	0.5
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Loa Loa (eye worm)	metallopeptidase family M24 containing protein	0.0051	0.0909	0.083
Brugia malayi	flavodoxin family protein	0.003	0.0374	0.0291
Plasmodium vivax	FACT complex subunit SPT16, putative	0.0051	0.0909	0.0639
Schistosoma mansoni	peptidase	0.0051	0.0909	0.0909
Echinococcus granulosus	xaa pro aminopeptidase	0.0051	0.0909	0.083
Giardia lamblia	Methionine aminopeptidase	0.0411	1	1
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0411	1	1
Echinococcus multilocularis	xaa Pro dipeptidase	0.0051	0.0909	0.083
Loa Loa (eye worm)	initiation factor 2-associated protein	0.0411	1	1
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0051	0.0909	0.5
Leishmania major	p450 reductase, putative	0.003	0.0374	0.0088
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.003	0.0374	0.0291
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.003	0.0374	0.0291
Trypanosoma cruzi	aminopeptidase P, putative	0.0051	0.0909	0.0555
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0411	1	1
Echinococcus multilocularis	FACT complex subunit SPT16	0.0051	0.0909	0.083
Brugia malayi	FAD binding domain containing protein	0.003	0.0374	0.0291
Plasmodium falciparum	proliferation-associated protein 2g4, putative	0.0051	0.0909	0.0555
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0051	0.0909	0.0639
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Echinococcus granulosus	Xaa Pro aminopeptidase 3	0.0051	0.0909	0.083
Treponema pallidum	methionine aminopeptidase (map)	0.0051	0.0909	0.5
Brugia malayi	metallopeptidase family M24 containing protein	0.0051	0.0909	0.083
Mycobacterium ulcerans	aminopeptidase	0.0051	0.0909	1
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Toxoplasma gondii	methionine aminopeptidase 2, putative	0.0411	1	1
Echinococcus multilocularis	methionyl aminopeptidase 2	0.0411	1	1
Leishmania major	transcription factor-like protein	0.0051	0.0909	0.0639
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0051	0.0909	0.5
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Echinococcus multilocularis	xaa Pro dipeptidase	0.0051	0.0909	0.083
Echinococcus granulosus	methionine aminopeptidase type I	0.0051	0.0909	0.083
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0051	0.0909	1
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Plasmodium falciparum	aminopeptidase P	0.0051	0.0909	0.0555
Loa Loa (eye worm)	DNA-binding protein	0.0051	0.0909	0.083
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0018	0.0086	0.0086
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0051	0.0909	0.083
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0639
Giardia lamblia	Xaa-Pro dipeptidase	0.0051	0.0909	0.0639
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Treponema pallidum	aminopeptidase P	0.0051	0.0909	0.5
Mycobacterium ulcerans	methionine aminopeptidase	0.0051	0.0909	1
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0051	0.0909	0.0555
Onchocerca volvulus	Methionine aminopeptidase 2 homolog	0.0411	1	1
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0051	0.0909	0.0909
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Chlamydia trachomatis	methionine aminopeptidase	0.0051	0.0909	1
Plasmodium falciparum	methionine aminopeptidase 1c, putative	0.0051	0.0909	0.0555
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0639
Wolbachia endosymbiont of Brugia malayi	methionine aminopeptidase	0.0051	0.0909	0.5
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.003	0.0374	0.0088
Schistosoma mansoni	cytochrome P450 reductase	0.003	0.0374	0.0374
Plasmodium vivax	proliferation-associated protein 2g4, putative	0.0051	0.0909	0.0639
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0051	0.0909	0.0909
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.003	0.0374	0.0088
Plasmodium falciparum	methionine aminopeptidase 2	0.0411	1	1
Trypanosoma cruzi	aminopeptidase P1, putative	0.0051	0.0909	0.0555
Echinococcus multilocularis	xaa pro aminopeptidase	0.0051	0.0909	0.083
Plasmodium vivax	peptidase, putative	0.0051	0.0909	0.0639
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0411	1	1
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.0051	0.0909	0.0909
Mycobacterium tuberculosis	Probable cytoplasmic peptidase PepQ	0.0051	0.0909	0.5
Mycobacterium ulcerans	dipeptidase	0.0051	0.0909	1
Echinococcus multilocularis	Xaa Pro aminopeptidase 3	0.0051	0.0909	0.083
Brugia malayi	metallopeptidase family M24 containing protein	0.0051	0.0909	0.083
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0411	1	1
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0639
Leishmania major	methionine aminopeptidase 2, putative	0.0411	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0051	0.0909	0.0555
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Wolbachia endosymbiont of Brugia malayi	Xaa-Pro aminopeptidase	0.0051	0.0909	0.5
Mycobacterium tuberculosis	Dipeptidase PepE	0.0051	0.0909	0.5
Brugia malayi	metallopeptidase family M24 containing protein	0.0051	0.0909	0.083
Leishmania major	hypothetical protein, conserved	0.0051	0.0909	0.0639
Echinococcus granulosus	xaa Pro dipeptidase	0.0051	0.0909	0.083
Leishmania major	aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24	0.0051	0.0909	0.0639
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24, putative	0.0051	0.0909	0.0555
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0051	0.0909	0.0555
Echinococcus granulosus	methionyl aminopeptidase 2	0.0411	1	1
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0051	0.0909	0.0555
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.003	0.0374	0.0291
Echinococcus multilocularis	Proliferation associated protein 2G4	0.0051	0.0909	0.083
Echinococcus granulosus	FACT complex subunit SPT16	0.0051	0.0909	0.083
Echinococcus multilocularis	methionine aminopeptidase, type I	0.0051	0.0909	0.083
Plasmodium vivax	methionine aminopeptidase 2, putative	0.0411	1	1
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0051	0.0909	0.5
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0051	0.0909	0.0555
Trichomonas vaginalis	Clan MG, familly M24, aminopeptidase P-like metallopeptidase	0.0051	0.0909	0.0639
Trypanosoma cruzi	Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative	0.0051	0.0909	0.0555
Giardia lamblia	Xaa-Pro dipeptidase	0.0051	0.0909	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0909	0.083
Trichomonas vaginalis	sulfite reductase, putative	0.003	0.0374	0.0088
Trypanosoma brucei	Metallopeptidase family M24, putative	0.0051	0.0909	0.0555
Trypanosoma brucei	Xaa-Pro aminopeptidase, putative	0.0051	0.0909	0.0555
Trypanosoma brucei	methionine aminopeptidase, putative	0.0051	0.0909	0.0555
Chlamydia trachomatis	aminopeptidase P	0.0051	0.0909	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0909	0.083
Mycobacterium ulcerans	cytoplasmic peptidase PepQ	0.0051	0.0909	1
Mycobacterium ulcerans	dipeptidase PepE	0.0051	0.0909	1
Schistosoma mansoni	aminopeptidase P1 (M24 family)	0.0051	0.0909	0.0909
Trypanosoma cruzi	metallo-peptidase, Clan MG, Family M24	0.0411	1	1
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0051	0.0909	0.5
Schistosoma mansoni	proliferation-associated protein 2G4 38kDa (M24 family)	0.0051	0.0909	0.0909
Plasmodium falciparum	FACT complex subunit SPT16, putative	0.0051	0.0909	0.0555
Brugia malayi	DNA-binding protein, 42 kDa containing protein	0.0051	0.0909	0.083
Echinococcus granulosus	Proliferation associated protein 2G4	0.0051	0.0909	0.083
Trypanosoma brucei	metallo-peptidase, Clan MG, Family M24	0.0411	1	1
Trypanosoma brucei	methionine aminopeptidase 2, putative	0.0411	1	1
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0051	0.0909	0.083
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0051	0.0909	0.083
Echinococcus granulosus	xaa Pro dipeptidase	0.0051	0.0909	0.083
Brugia malayi	Methionine aminopeptidase protein type I	0.0051	0.0909	0.083
Trypanosoma cruzi	Metallopeptidase family M24, putative	0.0051	0.0909	0.0555
Schistosoma mansoni	methionyl aminopeptidase 2 (M24 family)	0.0411	1	1
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0051	0.0909	0.0555
Trypanosoma brucei	Facilitates chromatin transcription complex subunit spt16	0.0051	0.0909	0.0555
Schistosoma mansoni	chromatin-specific transcription elongation factor 140 kDa subunit (M24 family)	0.0051	0.0909	0.0909

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.1 nM	Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay	ChEMBL.	21126875
Ki (binding)	= 0.37 nM	Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting	ChEMBL.	21126875

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: CHEMBL1645137

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 1463349