TDR Targets

Basic information

Technical information

TDR Targets ID: 251907
Name: (2R)-N-hydroxy-2-[(3S)-3-(4-methoxyphenyl)-3- methyl-2-oxopyrrolidin-1-yl]propanamide
MW: 292.33 | Formula: C15H20N2O4
H donors: 2 H acceptors: 3 LogP: 1.07 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OC)C
InChi: 1S/C15H20N2O4/c1-10(13(18)16-20)17-9-8-15(2,14(17)19)11-4-6-12(21-3)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,16,18)/t10-,15+/m1/s1
InChiKey: JRSHTLSUFIPCSG-BMIGLBTASA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2R)-2-[(3S)-3-(4-methoxyphenyl)-3-methyl-2-oxo-pyrrolidin-1-yl]propanehydroxamic acid
(2R)-2-[(3S)-3-(4-methoxyphenyl)-3-methyl-2-oxo-1-pyrrolidinyl]propanehydroxamic acid
(2R)-N-hydroxy-2-[(3S)-3-(4-methoxyphenyl)-3-methyl-2-oxo-pyrrolidin-1-yl]propanamide
(2R)-2-[(3S)-2-keto-3-(4-methoxyphenyl)-3-methyl-pyrrolidino]propanehydroxamic acid
(2R)-2-[(3S)-2-keto-3-(4-methoxyphenyl)-3-methyl-pyrrolidin-1-yl]propanehydroxamic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Sus scrofa	ADAM17	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma mansoni	ADAM17 peptidase (M12 family)	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium yoelii	A/G-specific adenine glycosylase, putative	ADAM17	112 aa	109 aa	24.8 %
Onchocerca volvulus	Putative glutaminase 3	ADAM17	112 aa	105 aa	45.7 %
Onchocerca volvulus		ADAM17	112 aa	98 aa	41.8 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %
Trypanosoma congolense	hypothetical protein, conserved	ADAM17	112 aa	100 aa	29.0 %
Echinococcus granulosus	disintegrin and metalloproteinase	ADAM17	112 aa	99 aa	42.4 %
Echinococcus multilocularis	disintegrin and metalloproteinase	ADAM17	112 aa	99 aa	42.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cpg binding protein	0.0031	0.0477	0.0477
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0083	0.1432	0.293
Loa Loa (eye worm)	hypothetical protein	0.0294	0.5242	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1162	0.2086
Loa Loa (eye worm)	matrixin family protein	0.0152	0.2669	0.5008
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5
Onchocerca volvulus		0.0068	0.1162	0.3219
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0263	0.4683	0.4653
Echinococcus granulosus	cpg binding protein	0.0031	0.0477	0.0424
Onchocerca volvulus	Matrilysin homolog	0.0152	0.2669	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.0447	0.0447
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Mycobacterium leprae	PROBABLE HYDROLASE	0.0083	0.1432	0.5
Brugia malayi	Matrixin family protein	0.0068	0.1162	0.2344
Echinococcus granulosus	dnaJ subfamily B	0.0411	0.7356	0.7341
Mycobacterium ulcerans	hydrolase	0.0083	0.1432	0.5
Echinococcus multilocularis	adam 17 protease	0.0557	1	1
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0263	0.4683	1
Echinococcus multilocularis	dnaJ subfamily B	0.0411	0.7356	0.7341
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Brugia malayi	Matrixin family protein	0.0068	0.1162	0.2344
Loa Loa (eye worm)	matrix metalloproteinase	0.0068	0.1162	0.2086
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0447	0.0788
Brugia malayi	Matrixin family protein	0.0068	0.1162	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1162	0.2086
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0249	0.4423	0.4392
Schistosoma mansoni	cpg binding protein	0.0031	0.0477	0.0477
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5
Onchocerca volvulus	Matrilysin homolog	0.0068	0.1162	0.3219
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0068	0.1162	0.1162
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0557	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0294	0.5242	0.5216
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0043	0.5
Brugia malayi	Matrixin family protein	0.0068	0.1162	0.2344
Onchocerca volvulus		0.0097	0.1679	0.5546
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0043	0.5
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0249	0.4423	0.4392
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0083	0.1432	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.1733	0.1733
Brugia malayi	Hemopexin family protein	0.0097	0.1679	0.3468
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1162	0.2086
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0294	0.5242	0.5216
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.1032	0.1032
Trichomonas vaginalis	helicase, putative	0.0007	0.0043	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0055	0.0055
Brugia malayi	Matrixin family protein	0.0165	0.2916	0.6158
Schistosoma mansoni	hypothetical protein	0.0097	0.1679	0.1679
Schistosoma mansoni	hypothetical protein	0.0411	0.7356	0.7356
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1432	0.2609
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0263	0.4683	0.4683
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0152	0.2669	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0087	0.0032
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0447	0.0699
Loa Loa (eye worm)	matrixin family protein	0.0165	0.2916	0.5488
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0087	0.0032
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0263	0.4683	0.4653
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.0914	0.5
Echinococcus multilocularis	cpg binding protein	0.0031	0.0477	0.0424

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 887 nM	Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.	ChEMBL.	12408705
IC50 (binding)	= 887.000000000001 nM	Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.	ChEMBL.	12408705
Ki (binding)	= 4.8 nM	Affinity for Matrix metalloproteinase-2 (MMP-2)	ChEMBL.	12408705
Ki (binding)	= 4.8 nM	Affinity for Matrix metalloproteinase-2 (MMP-2)	ChEMBL.	12408705
Ki (binding)	= 9 nM	Affinity towards Matrix metalloproteinase-9 (MMP-9)	ChEMBL.	12408705
Ki (binding)	= 9 nM	Affinity towards Matrix metalloproteinase-9 (MMP-9)	ChEMBL.	12408705
Ki (binding)	= 92 nM	Affinity towards Matrix metalloprotienase-1 (MMP-1)	ChEMBL.	12408705
Ki (binding)	= 92 nM	Affinity towards Matrix metalloprotienase-1 (MMP-1)	ChEMBL.	12408705

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: CHEMBL146896
PubChem: 11748355

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 251907