TDR Targets

Basic information

Technical information

TDR Targets ID: 178389
Name: (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan- 2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl )butanediamide
MW: 435.472 | Formula: C24H25N3O5
H donors: 5 H acceptors: 5 LogP: 1.86 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccc2c(c1)cccc2)O
InChi: 1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1
InChiKey: QIEPHWUEHNPMJF-HKBOAZHASA-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

(2R,3S)-N-[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxo-butanamide
(2R,3S)-N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-3-hydroxy-4-(hydroxyamino)-2-(2-naphthalenylmethyl)-4-oxobutanamide
(2R,3S)-N-[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
(2R,3S)-N-[(1S)-2-amino-1-benzyl-2-keto-ethyl]-3-hydroxy-4-(hydroxyamino)-4-keto-2-(2-naphthylmethyl)butyramide
(2R,3S)-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxo-butanamide
(2R,3S)-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-3-hydroxy-4-(hydroxyamino)-2-(2-naphthylmethyl)-4-oxobutanamide
(2R,3S)-N-[(1S)-2-amino-1-(benzyl)-2-keto-ethyl]-3-hydroxy-4-(hydroxyamino)-4-keto-2-(2-naphthylmethyl)butyramide
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Immunoglobulin epsilon Fc receptor	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %
Mycobacterium tuberculosis	Mce-family protein Mce2C	Immunoglobulin epsilon Fc receptor	321 aa	283 aa	21.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	histone-lysine N-methyltransferase SET7	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	D-ala D-ala ligase C-terminus/SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Onchocerca volvulus		0.0062	0.001	1
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma brucei	ATP-grasp domain containing protein, putative	0.0062	0.001	0.5
Toxoplasma gondii	apical complex lysine methyltransferase	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Plasmodium vivax	SET domain containing protein	0.0062	0.001	0.5
Plasmodium vivax	SET domain protein, putative	0.0062	0.001	0.5
Giardia lamblia	Histone methyltransferase HMT1	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Chlamydia trachomatis	hypothetical protein	0.0062	0.001	0.5
Trichomonas vaginalis	mixed-lineage leukemia protein, mll, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Trichomonas vaginalis	mixed-lineage leukemia protein, mll, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	SET domain-containing protein	0.4021	1	1
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.0094	0.0084
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0062	0.001	0.5
Onchocerca volvulus		0.0062	0.001	1
Trypanosoma brucei	TPR repeat/SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase SET8	0.0062	0.001	0.5
Schistosoma mansoni	enhancer of zeste ezh	0.4021	1	1
Brugia malayi	Matrixin family protein	0.0064	0.0013	0.0003
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.4021	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Entamoeba histolytica	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0062	0.001	0.5
Plasmodium falciparum	histone-lysine N-methyltransferase, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Entamoeba histolytica	hypothetical protein	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	SET domain protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Giardia lamblia	Set-2, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.4021	1	1
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Plasmodium vivax	SET domain protein, putative	0.0062	0.001	0.5
Plasmodium vivax	variant-silencing SET protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	D-ala D-ala ligase C-terminus/SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0062	0.001	0.001
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Plasmodium vivax	SET domain containing protein	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Plasmodium falciparum	SET domain protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Onchocerca volvulus		0.0062	0.001	1
Loa Loa (eye worm)	histone methyltransferase	0.0062	0.001	0.001
Loa Loa (eye worm)	SET domain-containing protein	0.0062	0.001	0.001
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0062	0.001	0.5
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.0094	0.0084
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Plasmodium falciparum	histone-lysine N-methyltransferase SET2	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Giardia lamblia	Histone methyltransferase HMT2	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	TPR repeat/SET domain containing protein, putative	0.0062	0.001	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Trypanosoma brucei	TPR repeat/SET domain containing protein, putative	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase SET2	0.0062	0.001	0.5
Loa Loa (eye worm)	matrixin family protein	0.0064	0.0013	0.0013
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Trypanosoma brucei	predicted SET domain protein	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Plasmodium vivax	histone-lysine N-methyltransferase, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Giardia lamblia	hypothetical protein	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	D-ala D-ala ligase C-terminus/SET domain containing protein, putative	0.0062	0.001	0.5
Entamoeba histolytica	hypothetical protein, conserved domain containing	0.0062	0.001	0.5
Giardia lamblia	Hypothetical protein	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0062	0.001	0.5
Plasmodium vivax	SET domain protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0062	0.001	0.001
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.001	0.5
Giardia lamblia	Hypothetical protein	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Trichomonas vaginalis	mixed-lineage leukemia protein, mll, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Plasmodium falciparum	SET domain protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Entamoeba histolytica	hypothetical protein	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	SET domain-containing protein	0.0062	0.001	0.001
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Plasmodium falciparum	histone-lysine N-methyltransferase, putative	0.0062	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.001	0.001
Trichomonas vaginalis	PHD finger protein, putative	0.0062	0.001	0.5
Entamoeba histolytica	hypothetical protein	0.0062	0.001	0.5
Trypanosoma cruzi	ATP-grasp domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Plasmodium vivax	SET domain protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	conserved protein, unknown function	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0062	0.001	0.5
Toxoplasma gondii	histone lysine methyltransferase, SET, putative	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trypanosoma brucei	SET domain containing protein, putative	0.0062	0.001	0.5
Trypanosoma cruzi	SET domain containing protein, putative	0.0062	0.001	0.5
Leishmania major	hypothetical protein, conserved	0.0062	0.001	0.5
Trichomonas vaginalis	PHD finger protein, putative	0.0062	0.001	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 600 nM	Inhibitory activity against IgE receptor	ChEMBL.	10560745
IC50 (binding)	= 600 nM	Inhibitory activity against IgE receptor	ChEMBL.	10560745
IC50 (binding)	> 10000 nM	Inhibitory activity against matrix metalloproteinase(MMP-1)	ChEMBL.	10560745
IC50 (binding)	> 10000 nM	Inhibitory activity against matrix metalloproteinase(MMP-1)	ChEMBL.	10560745

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: CHEMBL108842
PubChem: 10388253

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 178389