TDR Targets

Basic information

Technical information

TDR Targets ID: 1315623
Name: (2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxy carbonyl]-4-phenylpiperidine-4-carbonyl]amino ]butanoic acid
MW: 404.5 | Formula: C22H32N2O5
H donors: 2 H acceptors: 4 LogP: 3.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
InChi: 1S/C22H32N2O5/c1-15(2)17(18(25)26)23-19(27)22(16-9-7-6-8-10-16)11-13-24(14-12-22)20(28)29-21(3,4)5/h6-10,15,17H,11-14H2,1-5H3,(H,23,27)(H,25,26)/t17-/m0/s1
InChiKey: UKVWFTDBYCGOFA-KRWDZBQOSA-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)-2-[(1-tert-butoxycarbonyl-4-phenyl-piperidine-4-carbonyl)amino]-3-methyl-butanoic acid
(2S)-2-[[[1-(tert-butoxy-oxomethyl)-4-phenyl-4-piperidinyl]-oxomethyl]amino]-3-methylbutanoic acid
(2S)-2-[(1-tert-butoxycarbonyl-4-phenyl-piperidine-4-carbonyl)amino]-3-methyl-butyric acid
(2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-piperidin-4-yl]carbonylamino]butanoic acid
MLS000042527
SMR000048184

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Starlite/ChEMBL	No references
Homo sapiens	arachidonate 15-lipoxygenase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	Get druggable targets OG5_129301	All targets in OG5_129301
Echinococcus granulosus	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma japonicum	ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative	Get druggable targets OG5_129301	All targets in OG5_129301
Echinococcus multilocularis	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Onchocerca volvulus		Get druggable targets OG5_129301	All targets in OG5_129301
Cryptosporidium parvum	phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Cryptosporidium hominis	proteinx0005	Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129301	All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
Entamoeba histolytica	hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	198 aa	28.3 %
Trichomonas vaginalis	conserved hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	197 aa	22.3 %
Onchocerca volvulus		4'-phosphopantetheinyl transferase ffp	224 aa	186 aa	26.3 %
Echinococcus granulosus	arachidonate 5 lipoxygenase	arachidonate 15-lipoxygenase	662 aa	590 aa	23.9 %
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0155	0.0057	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0712	0.139	0.2591
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0155	0.0057	0.0106
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0556	0.1018	0.181
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0891	0.182	0.3322
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Echinococcus granulosus	tyrosine protein kinase otk	0.0155	0.0057	0.0057
Brugia malayi	hypothetical protein	0.0556	0.1018	0.181
Trypanosoma cruzi	polo-like protein kinase, putative	0.1267	0.2722	0.5
Schistosoma mansoni	cell adhesion molecule	0.063	0.1196	0.4274
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0155	0.0057	0.0209
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Echinococcus multilocularis	roundabout 2	0.0155	0.0057	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Echinococcus multilocularis	neuroglian	0.0155	0.0057	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0556	0.1018	0.1897
Loa Loa (eye worm)	TK protein kinase	0.0891	0.182	0.3392
Trypanosoma cruzi	polo-like protein kinase, putative	0.1267	0.2722	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.1821	0.4049	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.1267	0.2722	0.5021
Onchocerca volvulus	Serine\/threonine kinase homolog	0.1267	0.2722	0.6677
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0556	0.1018	0.3739
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0155	0.0057	0.0209
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.1267	0.2722	1
Loa Loa (eye worm)	hypothetical protein	0.0556	0.1018	0.1897
Giardia lamblia	Kinase, PLK	0.1267	0.2722	0.5
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.063	0.1196	0.1196
Echinococcus granulosus	peroxidasin	0.0155	0.0057	0.0057
Echinococcus granulosus	defective proboscis extension response	0.0556	0.1018	0.1018
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0155	0.0057	0.0209
Loa Loa (eye worm)	hypothetical protein	0.063	0.1196	0.2229
Schistosoma mansoni	serine/threonine protein kinase	0.1267	0.2722	1
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.081	0.1626	0.5973
Loa Loa (eye worm)	hypothetical protein	0.0712	0.139	0.2591
Echinococcus granulosus	twitchin	0.0641	0.1222	0.1222
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0155	0.0057	0.0209
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0556	0.1018	0.3606
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0155	0.0057	0.0106
Echinococcus granulosus	lachesin	0.0155	0.0057	0.0057
Echinococcus granulosus	neuroglian	0.0637	0.1212	0.1212
Schistosoma mansoni	vesicular amine transporter	0.0556	0.1018	0.3606
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.1267	0.2722	0.2722
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.237	0.5366	1
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Loa Loa (eye worm)	hypothetical protein	0.0556	0.1018	0.1897
Echinococcus multilocularis	roundabout 2	0.0155	0.0057	0.0209
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0155	0.0057	0.0057
Echinococcus granulosus	roundabout 2	0.0155	0.0057	0.0057
Echinococcus multilocularis	tyrosine protein kinase otk	0.0155	0.0057	0.0209
Brugia malayi	Fibronectin type III domain containing protein	0.0556	0.1018	0.181
Echinococcus granulosus	Immunoglobulin	0.0556	0.1018	0.1018
Echinococcus granulosus	roundabout 2	0.0155	0.0057	0.0057
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Echinococcus multilocularis	peroxidasin	0.0155	0.0057	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0556	0.1018	0.1897
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0556	0.1018	0.3606
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.1267	0.2722	0.5
Echinococcus multilocularis	Immunoglobulin	0.0556	0.1018	0.3739
Echinococcus multilocularis	neuroglian	0.0637	0.1212	0.4453
Onchocerca volvulus		0.1689	0.3733	0.921
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.081	0.1626	0.1626
Echinococcus multilocularis	hemicentin 1	0.0155	0.0057	0.0209
Schistosoma mansoni	nephrin	0.0637	0.1212	0.4335
Schistosoma mansoni	tyrosine kinase	0.0206	0.0178	0.0455
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Echinococcus multilocularis	roundabout 2	0.0712	0.139	0.5107
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.081	0.1626	0.5973
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Brugia malayi	Immunoglobulin I-set domain containing protein	0.237	0.5366	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.1267	0.2722	0.5
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Schistosoma mansoni	kinase	0.0644	0.1228	0.4396
Loa Loa (eye worm)	hypothetical protein	0.0556	0.1018	0.1897
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.1267	0.2722	0.5073
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0155	0.0057	0.0106
Schistosoma mansoni	tyrosine kinase	0.081	0.1626	0.5887
Echinococcus granulosus	neuroglian	0.0155	0.0057	0.0057
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0159	0.0067	0.0124
Echinococcus multilocularis	Immunoglobulin	0.0556	0.1018	0.3739
Echinococcus multilocularis	lachesin	0.0155	0.0057	0.0209
Echinococcus multilocularis	hemicentin 1	0.0155	0.0057	0.0209
Echinococcus granulosus	fibroblast growth factor receptor 4	0.081	0.1626	0.1626
Echinococcus granulosus	contactin	0.0155	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0556	0.1018	0.1897
Echinococcus granulosus	roundabout 2	0.0712	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0057	0.0106
Trichomonas vaginalis	CAMK family protein kinase	0.1267	0.2722	1
Echinococcus granulosus	hemicentin 1	0.0155	0.0057	0.0057
Trypanosoma brucei	polo-like protein kinase	0.1267	0.2722	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

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: CHEMBL1457899

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1315623