TDR Targets

Basic information

Technical information

TDR Targets ID: 175108
Name: ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)a mino]-3-(4-hydroxyphenyl)propanoyl]piperidin- 4-yl]oxyacetate
MW: 496.555 | Formula: C26H32N4O6
H donors: 3 H acceptors: 4 LogP: 2.02 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)COC1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=N)N)Cc1ccc(cc1)O
InChi: 1S/C26H32N4O6/c1-2-35-23(32)16-36-21-11-13-30(14-12-21)26(34)22(15-17-3-9-20(31)10-4-17)29-25(33)19-7-5-18(6-8-19)24(27)28/h3-10,21-22,31H,2,11-16H2,1H3,(H3,27,28)(H,29,33)/t22-/m0/s1
InChiKey: KLVKCAIZZUINTK-QFIPXVFZSA-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

ethyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate
2-[[1-[(2S)-2-[[(4-carbamimidoylphenyl)-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-4-piperidinyl]oxy]acetic acid ethyl ester
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylphenyl)carbonylamino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyethanoate
2-[[1-[(2S)-2-[(4-amidinobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetic acid ethyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41)	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06464 integrin beta 2, 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 granulosus	integrin beta 2	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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.5564	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.492	0.4735
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.199	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.4929	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1583	0.7745	0.7663
Trypanosoma cruzi	target of rapamycin kinase 3	0.1584	0.7754	0.7672
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0419	0.13	0.039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1177	0.5498	0.5335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.1062	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.492	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.2674	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.1062	0.0737
Brugia malayi	FAT domain containing protein	0.0291	0.0589	0.0589
Loa Loa (eye worm)	hypothetical protein	0.0291	0.0589	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.4929	0.4745
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.199	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0376	0.1062	0.1062
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0376	0.1062	0.0562
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0291	0.0589	0.0063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1583	0.7745	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.2674	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.2674	0.2407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0534	0.1935	0.1641
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.199	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1583	0.7745	0.7663
Echinococcus granulosus	serine protein kinase ATM	0.0376	0.1062	0.0562
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.199	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0667	0.2674	0.2264
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0667	0.2674	0.2407
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0376	0.1062	0.0737
Loa Loa (eye worm)	phosphatidylinositol 3	0.0667	0.2674	0.2407
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0667	0.2674	0.2674
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.5564	0.5402
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.2674	0.2407
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.199	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.1062	0.0737
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.199	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0826	0.3555	0.279
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0376	0.1062	0.1062
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0667	0.2674	0.2674
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.199	1	1
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.1072	0.1072
Loa Loa (eye worm)	phosphatidylinositol 3	0.199	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1584	0.7754	0.6934
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.199	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0419	0.13	0.0984
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0376	0.1062	0.1062
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0667	0.2674	0.2407
Echinococcus multilocularis	serine protein kinase ATM	0.0376	0.1062	0.0562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.199	1	1
Loa Loa (eye worm)	integrin beta-2	0.0378	0.1072	0.0748
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1292	0.6133	0.5992
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0667	0.2674	0.1803
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.199	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0667	0.2674	0.2264
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Schistosoma mansoni	hypothetical protein	0.0291	0.0589	0.0589
Toxoplasma gondii	target of rapamycin (TOR), putative	0.148	0.7175	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.5564	0.5402
Loa Loa (eye worm)	hypothetical protein	0.0419	0.13	0.0984
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1177	0.5498	0.5335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1073	0.492	0.4735
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1584	0.7754	0.7487
Schistosoma mansoni	integrin beta subunit	0.0223	0.0211	0.0211
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0667	0.2674	0.2407
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0376	0.1062	0.1062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1335	0.6371	0.6239
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0291	0.0589	0.0063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.4929	0.4745
Trichomonas vaginalis	conserved hypothetical protein	0.0291	0.0589	0.0247
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1583	0.7745	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0376	0.1062	0.0562
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0376	0.1062	0.0737
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7175	0.7073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1074	0.4929	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.199	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0941	0.419	0.35
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1583	0.7745	0.7663
Trichomonas vaginalis	PIKK family atypical protein kinase	0.199	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.199	1	1
Giardia lamblia	GTOR	0.199	1	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.199	1	1
Loa Loa (eye worm)	hypothetical protein	0.0406	0.1223	0.0904
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.0554	0.0211
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0667	0.2674	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1699	0.8388	0.833
Loa Loa (eye worm)	hypothetical protein	0.0376	0.1062	0.0737

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 51 nM	Inhibition of FG binding to alpha IIb beta3 integrin	ChEMBL.	8759635
IC50 (binding)	= 51 nM	Inhibition of FG binding to alpha IIb beta3 integrin	ChEMBL.	8759635
IC50 (functional)	= 63 nM	Inhibition of platelet aggregation in human platelet rich plasma(h-PRP) induced by adenosine 5-diphosphate(ADP)	ChEMBL.	8759635
IC50 (functional)	= 63 nM	Inhibition of platelet aggregation in human platelet rich plasma(h-PRP) induced by adenosine 5-diphosphate(ADP)	ChEMBL.	8759635
ID50 (functional)	= 6.9 mg kg-1	Inhibition of platelet aggregation of human platelet rich plasma(h-PRP) induced by adenosine 5-diphosphate(ADP).(oral activity in mice)	ChEMBL.	8759635
ID50 (functional)	= 6.9 mg kg-1	Inhibition of platelet aggregation of human platelet rich plasma(h-PRP) induced by adenosine 5-diphosphate(ADP).(oral activity in mice)	ChEMBL.	8759635

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	8759635

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: CHEMBL107279
PubChem: 11799438

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 175108