TDR Targets

Basic information

Technical information

TDR Targets ID: 49443
Name: (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-(oxolane -3-carbonylamino)propanoic acid
MW: 369.411 | Formula: C21H23NO5
H donors: 2 H acceptors: 3 LogP: 2.68 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)C1COCC1
InChi: 1S/C21H23NO5/c1-26-19-5-3-2-4-17(19)15-8-6-14(7-9-15)12-18(21(24)25)22-20(23)16-10-11-27-13-16/h2-9,16,18H,10-13H2,1H3,(H,22,23)(H,24,25)/t16?,18-/m0/s1
InChiKey: AZMGEVGFKCUYDO-DAFXYXGESA-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

(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-(tetrahydrofuran-3-carbonylamino)propanoic acid
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[oxo(3-tetrahydrofuranyl)methyl]amino]propanoic acid
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-(oxolan-3-ylcarbonylamino)propanoic acid
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-(tetrahydrofuran-3-carbonylamino)propionic acid
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[oxo-(3-tetrahydrofuranyl)methyl]amino]propanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959

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
Schistosoma mansoni	subfamily C1A unassigned peptidase (C01 family)	0.026	0.029	0.029
Trypanosoma cruzi	cysteine proteinase, putative	0.0657	0.337	0.3172
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.026	0.029	0.029
Onchocerca volvulus		0.1137	0.7099	1
Echinococcus multilocularis	cathepsin b	0.151	1	1
Onchocerca volvulus		0.1137	0.7099	1
Toxoplasma gondii	cathepsin CPL	0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.151	1	1
Echinococcus multilocularis	cathepsin b	0.151	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1137	0.7099	0.7013
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1137	0.7099	0.7013
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Brugia malayi	Papain family cysteine protease containing protein	0.1137	0.7099	0.7013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1137	0.7099	1
Onchocerca volvulus	Cathepsin L homolog	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0397	0.135	0.1092
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0657	0.337	0.3172
Brugia malayi	Cathepsin L-like precursor	0.1137	0.7099	0.7013
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Brugia malayi	Cathepsin L-like precursor	0.1137	0.7099	0.7013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Plasmodium vivax	unspecified product	0.0397	0.135	0.1558
Trypanosoma cruzi	cruzipain precursor, putative	0.1137	0.7099	0.7013
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0647	0.3293	0.441
Entamoeba histolytica	cysteine proteinase, putative	0.074	0.4019	0.5476
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0657	0.337	0.337
Trypanosoma cruzi	cysteine proteinase, putative	0.0657	0.337	0.3172
Brugia malayi	Cathepsin L-like precursor	0.1137	0.7099	0.7013
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0397	0.135	0.1092
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0657	0.337	0.0203
Trypanosoma cruzi	cysteine peptidase, putative	0.1137	0.7099	0.7013
Brugia malayi	Cathepsin L-like precursor	0.1137	0.7099	0.7013
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0647	0.3293	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Echinococcus multilocularis	cysteine protease	0.1137	0.7099	0.7013
Echinococcus granulosus	integrin beta 2	0.028	0.0446	0.0161
Plasmodium vivax	vivapain-3	0.0657	0.337	0.4524
Onchocerca volvulus		0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1137	0.7099	0.7013
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0657	0.337	0.4524
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.026	0.029	0.029
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Brugia malayi	Cathepsin L-like precursor	0.1137	0.7099	0.7013
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1137	0.7099	0.7013
Giardia lamblia	Cathepsin B precursor	0.0647	0.3293	1
Echinococcus granulosus	cathepsin b	0.151	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1137	0.7099	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.151	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1137	0.7099	0.7099
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.026	0.029	0.029
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.151	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1137	0.7099	1
Leishmania major	cysteine peptidase A (CPA)	0.1137	0.7099	1
Entamoeba histolytica	cysteine proteinase, putative	0.1137	0.7099	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1137	0.7099	0.7013
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0657	0.337	0.337
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0657	0.337	0.4524
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Loa Loa (eye worm)	ctsf protein	0.1137	0.7099	0.7013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.074	0.4019	0.5476
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Brugia malayi	Cathepsin L-like precursor	0.074	0.4019	0.384
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Echinococcus multilocularis	cathepsin L cysteine protease	0.1137	0.7099	0.7013
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1137	0.7099	0.7013
Giardia lamblia	Cathepsin B precursor	0.0647	0.3293	1
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1137	0.7099	1
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Brugia malayi	Papain family cysteine protease containing protein	0.0657	0.337	0.3172
Plasmodium vivax	vivapain-1	0.0657	0.337	0.4524
Brugia malayi	Papain family cysteine protease containing protein	0.0657	0.337	0.3172
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0397	0.135	0.1092
Loa Loa (eye worm)	hypothetical protein	0.074	0.4019	0.384
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.074	0.4019	0.384
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0397	0.135	0.1092
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.074	0.4019	0.5476
Loa Loa (eye worm)	integrin beta-2	0.0378	0.1208	0.0946
Onchocerca volvulus		0.1137	0.7099	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1137	0.7099	0.7013
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.026	0.029	0.029
Onchocerca volvulus		0.1137	0.7099	1
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Loa Loa (eye worm)	hypothetical protein	0.074	0.4019	0.384
Entamoeba histolytica	cysteine proteinase, putative	0.0657	0.337	0.4524
Echinococcus granulosus	cathepsin b	0.151	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0657	0.337	0.4524
Echinococcus granulosus	cathepsin l1	0.074	0.4019	0.384
Schistosoma mansoni	cathepsin B (C01 family)	0.026	0.029	0.029
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Loa Loa (eye worm)	hypothetical protein	0.074	0.4019	0.384
Plasmodium vivax	unspecified product	0.0657	0.337	0.4524
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0657	0.337	0.0203
Schistosoma mansoni	cathepsin S (C01 family)	0.026	0.029	0.029
Schistosoma mansoni	cathepsin F (C01 family)	0.1137	0.7099	0.7099
Brugia malayi	Cathepsin L-like cysteine proteinase	0.074	0.4019	0.384
Echinococcus multilocularis	cathepsin L	0.0657	0.337	0.3172
Echinococcus multilocularis	integrin beta 2	0.028	0.0446	0.0161
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Echinococcus granulosus	cathepsin l1	0.1137	0.7099	0.7013
Entamoeba histolytica	cysteine proteinase, putative	0.0657	0.337	0.4524
Echinococcus granulosus	cysteine protease	0.0657	0.337	0.3172
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.026	0.029	0.029
Entamoeba histolytica	cysteine proteinase 1, putative	0.0657	0.337	0.4524
Loa Loa (eye worm)	cathepsin B	0.0647	0.3293	0.3093
Schistosoma mansoni	subfamily C1A non-peptidase homologue (C01 family)	0.026	0.029	0.029
Loa Loa (eye worm)	hypothetical protein	0.0397	0.135	0.1092
Brugia malayi	Cathepsin L-like precursor	0.1137	0.7099	0.7013
Onchocerca volvulus		0.074	0.4019	0.5476
Trypanosoma cruzi	cysteine peptidase, putative	0.1137	0.7099	0.7013
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.026	0.029	0.029
Entamoeba histolytica	cysteine proteinase, putative	0.0657	0.337	0.4524
Trypanosoma cruzi	cysteine peptidase, putative	0.1137	0.7099	0.7013
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Loa Loa (eye worm)	hypothetical protein	0.151	1	1
Entamoeba histolytica	cysteine protease, putative	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1137	0.7099	1
Entamoeba histolytica	cysteine proteinase, putative	0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Schistosoma mansoni	cathepsin C	0.026	0.029	0.029
Onchocerca volvulus	Cathepsin F homolog	0.1137	0.7099	1
Brugia malayi	Cathepsin L-like precursor	0.074	0.4019	0.384
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0647	0.3293	0.3293
Loa Loa (eye worm)	fibroinase	0.1137	0.7099	0.7013
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Loa Loa (eye worm)	hypothetical protein	0.1137	0.7099	0.7013
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0657	0.337	0.337
Loa Loa (eye worm)	cysteine protease	0.1137	0.7099	0.7013
Brugia malayi	Cathepsin L-like precursor	0.0397	0.135	0.1092
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Onchocerca volvulus		0.1137	0.7099	1
Loa Loa (eye worm)	hypothetical protein	0.0397	0.135	0.1092
Echinococcus granulosus	cathepsin L	0.0657	0.337	0.3172
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.151	1	1
Schistosoma mansoni	cathepsin s	0.0397	0.135	0.135
Onchocerca volvulus	Cathepsin L homolog	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Onchocerca volvulus		0.1137	0.7099	1
Schistosoma mansoni	cathepsin F (C01 family)	0.074	0.4019	0.4019
Giardia lamblia	Cathepsin B precursor	0.0647	0.3293	1
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.1208	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0397	0.135	0.1092
Brugia malayi	cathepsin F-like cysteine proteinase	0.0397	0.135	0.1092
Echinococcus multilocularis	cysteine protease	0.1137	0.7099	0.7013
Schistosoma mansoni	subfamily C1A unassigned peptidase (C01 family)	0.026	0.029	0.029
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Plasmodium vivax	vivapain-2	0.1137	0.7099	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0657	0.337	0.3172
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0657	0.337	0.4524
Echinococcus granulosus	cathepsin L cysteine protease	0.0657	0.337	0.3172
Trypanosoma cruzi	cysteine protease, putative	0.0657	0.337	0.3172
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Entamoeba histolytica	cysteine protease, putative	0.0657	0.337	0.4524
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Leishmania major	cathepsin L-like protease	0.1137	0.7099	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1137	0.7099	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1137	0.7099	0.7013
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Entamoeba histolytica	cysteine proteinase 2	0.0657	0.337	0.4524
Toxoplasma gondii	cathepsin B	0.0647	0.3293	0.441
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.151	1	1
Plasmodium vivax	vivapain-2	0.1137	0.7099	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1137	0.7099	1
Brugia malayi	cathepsin L-like precursor	0.074	0.4019	0.384

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 36 nM	Inhibition of very late antigen-4 alpha4-beta1 (VLA-4), I-VCAM-Ig as radioligand	ChEMBL.	12031328
IC50 (binding)	= 36 nM	Inhibition of very late antigen-4 alpha4-beta1 (VLA-4), I-VCAM-Ig as radioligand	ChEMBL.	12031328

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

PubChem: 22093367

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 49443