TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 320.383 | Formula: C17H24N2O4
H donors: 4 H acceptors: 4 LogP: 0.9 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C[C@H](C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)CC(C)C
InChi: 1S/C17H24N2O4/c1-10(2)7-12(9-15(21)19-23)17(22)18-16-13-6-4-3-5-11(13)8-14(16)20/h3-6,10,12,14,16,20,23H,7-9H2,1-2H3,(H,18,22)(H,19,21)/t12-,14+,16-/m1/s1
InChiKey: ZYIMYAJZHPOFQU-IVMMDQJWSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 8 (neutrophil 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
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 8 (neutrophil collagenase)	467 aa	467 aa	33.4 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	heat shock protein, putative	0.0025	0.0199	0.0554
Echinococcus granulosus	chromatin regulatory protein sir2	0.0123	0.3206	0.3068
Brugia malayi	Matrixin family protein	0.0095	0.2338	0.3204
Trypanosoma cruzi	heat shock protein 90, putative	0.0031	0.0395	0.1231
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0499	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0499	0.0171
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0123	0.3206	0.3068
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0499	0.0496
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.625	1
Brugia malayi	Matrixin family protein	0.0095	0.2338	0.3204
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Loa Loa (eye worm)	matrixin family protein	0.0229	0.646	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0123	0.3206	1
Leishmania major	silent information regulator 2, putative	0.0123	0.3206	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0499	0.1082
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0115	0.2972	0.4583
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0499	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2338	0.3204
Loa Loa (eye worm)	matrixin family protein	0.021	0.5878	0.9042
Trypanosoma cruzi	Heat shock protein 83, putative	0.0031	0.0395	0.1231
Brugia malayi	beta-lactamase	0.0035	0.0499	0.0171
Brugia malayi	beta-lactamase family protein	0.0035	0.0499	0.0171
Onchocerca volvulus		0.0095	0.2338	0.3419
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0499	0.0496
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0499	0.0171
Echinococcus granulosus	heat shock protein 90	0.0031	0.0395	0.02
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0031	0.0395	0.0652
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Leishmania major	hypothetical protein, conserved	0.0035	0.0499	0.0998
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2338	0.3204
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0499	0.1496
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0123	0.3206	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.021	0.5878	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.0395	0.1231
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0499	0.0496
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0499	0.0496
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0395	0.117
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0499	0.0329
Trypanosoma cruzi	heat shock protein 85, putative	0.0025	0.0199	0.0619
Mycobacterium leprae	PROBABLE HYDROLASE	0.0115	0.2972	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0123	0.3206	0.8901
Toxoplasma gondii	ABC1 family protein	0.0035	0.0499	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0025	0.0199	0.0619
Onchocerca volvulus		0.0134	0.3553	0.5677
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0499	0.1496
Mycobacterium ulcerans	hydrolase	0.0115	0.2972	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0499	0.1082
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0499	0.1082
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0123	0.3206	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0499	0.1496
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.0395	0.1231
Loa Loa (eye worm)	transcriptional regulator	0.0123	0.3206	0.4635
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0115	0.2972	0.4249
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0499	0.1555
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0499	0.1082
Schistosoma mansoni	chromatin regulatory protein sir2	0.0123	0.3206	0.8901
Echinococcus granulosus	heat shock protein	0.0031	0.0395	0.02
Echinococcus multilocularis	heat shock protein	0.0031	0.0395	0.02
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0499	0.0496
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0499	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2338	0.3204
Brugia malayi	Hemopexin family protein	0.0134	0.3553	0.5207
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0499	0.1496
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0123	0.3206	1
Trichomonas vaginalis	heat shock protein, putative	0.0025	0.0199	0.0554
Plasmodium falciparum	heat shock protein 90	0.0031	0.0395	1
Treponema pallidum	heat shock protein 90	0.0025	0.0199	0.5
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0123	0.3206	0.4635
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0123	0.3206	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0123	0.3206	0.8901
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0123	0.3206	0.3068
Brugia malayi	Matrixin family protein	0.0229	0.646	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0025	0.0199	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0499	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0499	0.0171
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0095	0.2338	0.6153
Brugia malayi	beta-lactamase family protein	0.0035	0.0499	0.0171
Schistosoma mansoni	hypothetical protein	0.0134	0.3553	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0499	0.0171
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0123	0.3206	0.3068
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0499	0.0171
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0499	0.1082
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Brugia malayi	Matrixin family protein	0.0095	0.2338	0.3204
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Giardia lamblia	Hypothetical protein	0.0123	0.3206	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.2972	0.4249
Loa Loa (eye worm)	matrix metalloproteinase	0.0095	0.2338	0.3204
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0499	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0499	0.0171
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0499	0.0496
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Brugia malayi	Matrixin family protein	0.0095	0.2338	0.3204
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.25	0.6665
Onchocerca volvulus	Matrilysin homolog	0.021	0.5878	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.0395	0.1231
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0499	0.0171
Trichomonas vaginalis	heat shock protein, putative	0.0025	0.0199	0.0554
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0499	0.1082
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0344	1	1
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0123	0.3206	1
Echinococcus multilocularis	heat shock protein 90	0.0031	0.0395	0.02
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0499	0.1555
Mycobacterium ulcerans	lipase LipD	0.0035	0.0499	0.1082
Onchocerca volvulus	Matrilysin homolog	0.0095	0.2338	0.3419
Trichomonas vaginalis	esterase, putative	0.0035	0.0499	0.1496
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0123	0.3206	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0499	0.0496
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0499	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0499	0.0171
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0499	0.0306
Leishmania major	heat shock protein 83-1	0.0031	0.0395	0.0652
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0499	0.0329
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0499	0.0306
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0499	0.0496

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13333 nM	Inhibition of aggrecanase	ChEMBL.	11585439
Ki (binding)	= 303 nM	Inhibition of matrix metalloproteinase-8	ChEMBL.	11585439
Ki (binding)	= 303 nM	Inhibition of matrix metalloproteinase-8	ChEMBL.	11585439
Ki (binding)	= 1087 nM	Inhibition of matrix metalloproteinase-1	ChEMBL.	11585439
Ki (binding)	= 1087 nM	Inhibition of matrix metalloproteinase-1	ChEMBL.	11585439
Ki (binding)	= 1533 nM	Inhibition of matrix metalloproteinase-2	ChEMBL.	11585439
Ki (binding)	= 1533 nM	Inhibition of matrix metalloproteinase-2	ChEMBL.	11585439
Ki (binding)	= 4200 nM	Inhibition of human matrix metalloproteinase-9	ChEMBL.	11585439
Ki (binding)	= 4200 nM	Inhibition of human matrix metalloproteinase-9	ChEMBL.	11585439

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: CHEMBL115712

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 187404