TDR Targets

Basic information

Technical information

TDR Targets ID: 258302
Name: (3S)-3-(5-phenethylpyridin-3-yl)-3-[[(3R)-1-( 3-piperidin-4-ylpropanoyl)piperidine-3-carbon yl]amino]propanoic acid
MW: 520.663 | Formula: C30H40N4O4
H donors: 3 H acceptors: 5 LogP: -0.01 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C[C@@H](c1cncc(c1)CCc1ccccc1)NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1
InChi: 1S/C30H40N4O4/c35-28(11-10-23-12-14-31-15-13-23)34-16-4-7-25(21-34)30(38)33-27(18-29(36)37)26-17-24(19-32-20-26)9-8-22-5-2-1-3-6-22/h1-3,5-6,17,19-20,23,25,27,31H,4,7-16,18,21H2,(H,33,38)(H,36,37)/t25-,27+/m1/s1
InChiKey: HIASMCVWLMTBEO-VPUSJEBWSA-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

(3S)-3-(5-phenethyl-3-pyridyl)-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
(3S)-3-[[oxo-[(3R)-1-[1-oxo-3-(4-piperidinyl)propyl]-3-piperidinyl]methyl]amino]-3-(5-phenethyl-3-pyridyl)propanoic acid
(3S)-3-(5-phenethylpyridin-3-yl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]carbonylamino]propanoic acid
(3S)-3-(5-phenethyl-3-pyridyl)-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]nipecotoyl]amino]propionic acid
(3S)-3-[5-(2-phenylethyl)pyridin-3-yl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
(3S)-3-[5-(2-phenylethyl)-3-pyridyl]-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
(3S)-3-[[oxo-[(3R)-1-[1-oxo-3-(4-piperidinyl)propyl]-3-piperidinyl]methyl]amino]-3-[5-(2-phenylethyl)-3-pyridyl]propanoic acid
(3S)-3-[5-(2-phenylethyl)-3-pyridyl]-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]propionic acid
(3S)-3-[5-(2-phenylethyl)pyridin-3-yl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]carbonylamino]propanoic 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
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
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	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
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
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
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin beta pat-3 precursor	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
Schistosoma japonicum	Integrin beta-3 precursor, putative	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
Echinococcus multilocularis	integrin alpha 3	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
Echinococcus granulosus	integrin alpha 3	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
Loa Loa (eye worm)	integrin alpha pat-2	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
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.0869	0.3506
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0314	0.1642	0.1887
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0464	0.2543	0.3654
Schistosoma mansoni	integrin alpha-ps	0.0083	0.0258	0.1741
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0134	0.0567	0.3822
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Brugia malayi	Pre-SET motif family protein	0.042	0.2281	1
Echinococcus granulosus	integrin alpha ps	0.0083	0.0258	0.1792
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0117	0.0462	0.3112
Schistosoma mansoni	lipoxygenase	0.0087	0.0281	0.1897
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0134	0.0567	0.3933
Echinococcus granulosus	histone lysine methyltransferase setb	0.006	0.0123	0.0857
Schistosoma mansoni	integrin beta subunit	0.0223	0.1097	0.7395
Schistosoma mansoni	integrin alpha-ps	0.0043	0.0021	0.0138
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0107	0.0467
Loa Loa (eye worm)	glutaminase	0.0287	0.1483	0.6503
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0258	0.1792
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1477	0.8611	0.8346
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0117	0.0462	0.3202
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0021	0.009
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.006	0.0123	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0631	0.2767
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0464	0.2543	0.3891
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0796	0.4534	0.3491
Trichomonas vaginalis	conserved hypothetical protein	0.0796	0.4534	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0796	0.4534	0.7518
Echinococcus granulosus	L aminoadipate semialdehyde	0.0087	0.0286	0.1982
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.006	0.0123	0.0832
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1708	1	0.5
Echinococcus multilocularis	integrin beta 2	0.028	0.1441	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0124	0.0505	0.3502
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0134	0.0567	0.2117
Giardia lamblia	Fructose-bisphosphate aldolase	0.0307	0.1602	0.5
Plasmodium vivax	SET domain protein, putative	0.006	0.0123	0.5
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0548	0.3047	0.3523
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Schistosoma mansoni	glutaminase	0.0287	0.1483	1
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0021	0.0144
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0134	0.0567	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.006	0.0123	0.5
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.2029	0.8841
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0796	0.4534	0.5254
Onchocerca volvulus		0.0087	0.0286	0.0647
Trichomonas vaginalis	glutaminase, putative	0.0287	0.1483	0.3241
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0307	0.1602	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0307	0.1602	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0109	0.0414	0.1817
Echinococcus multilocularis	transcription factor Dp 1	0.0078	0.0228	0.1582
Schistosoma mansoni	integrin alpha	0.0185	0.0869	0.5857
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.006	0.0123	0.0857
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.0599	0.2266
Trichomonas vaginalis	set domain proteins, putative	0.0478	0.2629	0.5779
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0117	0.0462	0.0513
Loa Loa (eye worm)	hypothetical protein	0.006	0.0123	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0373	0.1634
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0134	0.0567	1
Echinococcus granulosus	integrin alpha 3	0.0142	0.0611	0.4236
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0134	0.0567	1
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0021	0.0144
Loa Loa (eye worm)	glutaminase 2	0.0287	0.1483	0.6503
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0117	0.0462	0.0513
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0314	0.1642	0.2206
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.101	0.5812	1
Onchocerca volvulus		0.0478	0.2629	1
Schistosoma mansoni	lipoxygenase	0.0124	0.0505	0.3403
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0087	0.0286	0.0824
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0286	0.1252
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0248	0.1249	0.1472
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0087	0.0286	0.1926
Loa Loa (eye worm)	integrin beta-2	0.0378	0.2029	0.8895
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0548	0.3047	0.4631
Loa Loa (eye worm)	hypothetical protein	0.014	0.0599	0.2627
Echinococcus granulosus	integrin beta 2	0.028	0.1441	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.006	0.0123	0.0832
Mycobacterium ulcerans	glutaminase	0.0287	0.1483	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0107	0.0467
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.042	0.2281	1
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0258	0.1792
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0087	0.0286	0.1982
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.006	0.0123	0.0832
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1477	0.8611	1
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.1468	0.6436
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0058	0.011	0.0764
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.015	0.0661	0.0746
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0117	0.0462	0.1632
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.101	0.5812	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.006	0.0123	0.0857
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0117	0.0462	0.3202
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0314	0.1642	0.1904
Echinococcus multilocularis	integrin alpha 3	0.0142	0.0611	0.4236
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0307	0.1602	0.3505
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.101	0.5812	0.6742
Echinococcus granulosus	transcription factor Dp 1	0.0078	0.0228	0.1582
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0134	0.0567	0.3933
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1708	1	1
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0548	0.3047	0.4831
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.015	0.0661	0.0373
Brugia malayi	glutaminase DH11.1	0.0287	0.1483	0.6332
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0134	0.0567	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0124	0.0505	0.3502
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0134	0.0567	0.2486
Brugia malayi	Pre-SET motif family protein	0.006	0.0123	0.0078

Activities

Activity type	Activity value	Assay description	Source	Reference
Duration (functional)	= 180 min	Ex vivo duration of inhibition of ADP-induced canine platelet aggregation by 3 mg/kg.	ChEMBL.	10602710
IC50 (binding)	= 0.66 nM	In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor.	ChEMBL.	10602710
IC50 (binding)	= 0.66 nM	In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor.	ChEMBL.	10602710
IC50 (functional)	= 0.03 uM	In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation	ChEMBL.	10602710
IC50 (functional)	= 0.03 uM	In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation	ChEMBL.	10602710

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10602710

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: CHEMBL359111
PubChem: 10720773

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 258302