TDR Targets

Basic information

Technical information

TDR Targets ID: 266192
Name: 3-[[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro- 1,2-oxazol-5-yl]acetyl]amino]propanoic acid
MW: 311.377 | Formula: C15H25N3O4
H donors: 3 H acceptors: 3 LogP: -2.74 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC1ON=C(C1)CCC1CCNCC1)NCCC(=O)O
InChi: 1S/C15H25N3O4/c19-14(17-8-5-15(20)21)10-13-9-12(18-22-13)2-1-11-3-6-16-7-4-11/h11,13,16H,1-10H2,(H,17,19)(H,20,21)
InChiKey: XIWZIQNUMUQYRV-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-[3-[2-(4-piperidyl)ethyl]-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoic acid
3-[[1-oxo-2-[3-[2-(4-piperidinyl)ethyl]-4,5-dihydroisoxazol-5-yl]ethyl]amino]propanoic acid
3-[2-[3-(2-piperidin-4-ylethyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoic acid
3-[[2-[3-[2-(4-piperidyl)ethyl]-2-isoxazolin-5-yl]acetyl]amino]propionic acid
3-[[2-[3-[2-(4-piperidyl)ethyl]-4,5-dihydroisoxazol-5-yl]acetyl]amino]propionic acid

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	integrin alpha 3	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
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	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
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	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

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
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.0019	0.0019
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0365	0.1534	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0111	0.0335	0.2088
Schistosoma mansoni	gliotactin	0.0365	0.1534	0.1534
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.1156	0.1156
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.216	1	1
Leishmania major	trypanothione reductase	0.0044	0.0019	0.5
Brugia malayi	Carboxylesterase family protein	0.0365	0.1534	0.1518
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.01	0.0283	0.1742
Toxoplasma gondii	thioredoxin reductase	0.0044	0.0019	0.5
Onchocerca volvulus		0.0365	0.1534	0.5
Loa Loa (eye worm)	carboxylesterase	0.0365	0.1534	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0365	0.1534	1
Plasmodium falciparum	glutathione reductase	0.0044	0.0019	0.5
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.0472	0.0454
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0365	0.1534	0.1534
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0203	0.0203
Onchocerca volvulus		0.0365	0.1534	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.0044	0.0022	0.0022
Echinococcus granulosus	neuroligin	0.0365	0.1534	0.1534
Plasmodium vivax	glutathione reductase, putative	0.0044	0.0019	0.5
Loa Loa (eye worm)	carboxylesterase	0.0365	0.1534	0.1534
Schistosoma mansoni	integrin alpha-ps	0.0083	0.0203	0.0203
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0203	0.0203
Echinococcus granulosus	integrin alpha ps	0.0083	0.0203	0.0203
Echinococcus granulosus	para nitrobenzyl esterase	0.0365	0.1534	0.1534
Echinococcus granulosus	acetylcholinesterase	0.216	1	1
Plasmodium falciparum	thioredoxin reductase	0.0044	0.0019	0.5
Loa Loa (eye worm)	hypothetical protein	0.014	0.0472	0.0472
Loa Loa (eye worm)	acetylcholinesterase 1	0.216	1	1
Schistosoma mansoni	acetylcholinesterase	0.0365	0.1534	0.1534
Echinococcus multilocularis	acetylcholinesterase	0.216	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0365	0.1534	0.1534
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.01	0.0283	0.1742
Mycobacterium tuberculosis	Probable reductase	0.01	0.0283	0.1742
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.01	0.0283	0.1742
Echinococcus multilocularis	carboxylesterase 5A	0.216	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0365	0.1534	0.1534
Echinococcus granulosus	integrin alpha 3	0.0142	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0293	0.0293
Schistosoma mansoni	BC026374 protein (S09 family)	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.01	0.0283	0.1742
Brugia malayi	Carboxylesterase family protein	0.0365	0.1534	0.1518
Echinococcus multilocularis	acetylcholinesterase	0.216	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0365	0.1534	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0497	0.0497
Onchocerca volvulus		0.0365	0.1534	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.0019	0.5
Schistosoma mansoni	integrin alpha	0.0185	0.0684	0.0684
Loa Loa (eye worm)	glutathione reductase	0.0044	0.0019	0.0019
Onchocerca volvulus		0.0365	0.1534	0.5
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0111	0.0335	0.2088
Mycobacterium ulcerans	carboxylesterase, LipT	0.0365	0.1534	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.01	0.0283	0.1742
Mycobacterium tuberculosis	Probable oxidoreductase	0.0111	0.0335	0.2088
Echinococcus granulosus	carboxylesterase 5A	0.216	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.1534	0.1534
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.0019	0.5
Brugia malayi	Carboxylesterase family protein	0.216	1	1
Brugia malayi	Carboxylesterase family protein	0.0365	0.1534	0.1518
Schistosoma mansoni	integrin alpha-ps	0.0043	0.0016	0.0016
Echinococcus multilocularis	neuroligin	0.0365	0.1534	0.1534
Onchocerca volvulus		0.0365	0.1534	0.5
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.0684	0.0666
Loa Loa (eye worm)	carboxylesterase	0.216	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0044	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.216	1	1
Echinococcus granulosus	acetylcholinesterase	0.216	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0365	0.1534	0.1534
Brugia malayi	hypothetical protein	0.0365	0.1534	0.1518
Echinococcus multilocularis	integrin alpha 3	0.0142	0.0481	0.0481
Echinococcus granulosus	BC026374 protein S09 family	0.0365	0.1534	0.1534
Brugia malayi	Carboxylesterase family protein	0.0365	0.1534	0.1518
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0365	0.1534	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0016	0.0016
Trichomonas vaginalis	spcc417.12 protein, putative	0.0365	0.1534	0.5
Loa Loa (eye worm)	hypothetical protein	0.216	1	1
Trypanosoma brucei	trypanothione reductase	0.0044	0.0019	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0111	0.0335	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.63 uM	Inhibition of human platelet aggregation induced by ADP	ChEMBL.	9016328
IC50 (functional)	= 0.63 uM	Inhibition of human platelet aggregation induced by ADP	ChEMBL.	9016328

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: 10567014

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 266192