TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.408 | Formula: C15H29N3O5
H donors: 5 H acceptors: 5 LogP: 0.51 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H]([C@H](C(=O)NC(C(C)(C)C)C(=O)NC)CC(C)C)O
InChi: 1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11?/m1/s1
InChiKey: OCSMOTCMPXTDND-JKIOLJMWSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 7 (matrilysin, uterine)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 8 (neutrophil collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	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
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 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 7 (matrilysin, uterine)	267 aa	234 aa	41.0 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Rac GTPase activating protein 1	0.0175	0.0023	0.0132
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0248	0.0072	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0425	0.0189	0.0969
Brugia malayi	Hemopexin family protein	0.0478	0.0224	0.1262
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0175	0.0023	0.0132
Entamoeba histolytica	protein kinase, putative	0.0248	0.0072	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.1703	0.1035	0.5846
Echinococcus granulosus	Diacylglycerol kinase theta	0.0175	0.0023	0.0132
Echinococcus granulosus	raf serine:threonine protein kinase	0.0175	0.0023	0.0132
Echinococcus granulosus	serine:threonine protein kinase N2	0.0248	0.0072	0.0404
Brugia malayi	ADAM-TS Spacer 1 family protein	0.0235	0.0063	0.025
Schistosoma mansoni	cell polarity protein	0.0176	0.0024	0.0001
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0248	0.0072	0.0404
Schistosoma mansoni	serine/threonine protein kinase	0.0181	0.0027	0.0019
Brugia malayi	C1-like domain containing protein	0.0181	0.0027	0.0022
Echinococcus granulosus	unc 13 munc13	0.0175	0.0023	0.0132
Echinococcus granulosus	protein kinase C gamma type	0.0248	0.0072	0.0404
Echinococcus granulosus	NDR protein kinase	0.0248	0.0072	0.0404
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0248	0.0072	0.0282
Brugia malayi	Partitioning defective-6 homolog alpha	0.0176	0.0024	0.0001
Brugia malayi	Matrixin family protein	0.125	0.0735	0.4485
Echinococcus multilocularis	partitioning defective protein 6	0.0176	0.0024	0.0133
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1703	0.1035	0.5846
Loa Loa (eye worm)	hypothetical protein	0.0453	0.0207	0.108
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0197	0.0038	0.0076
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0423	0.0188	0.1059
Loa Loa (eye worm)	STE/STE11/MEKK2 protein kinase	0.0181	0.0027	0.0022
Onchocerca volvulus	Matrilysin homolog	0.1225	0.0719	1
Loa Loa (eye worm)	zinc finger protein	0.0176	0.0024	0.0001
Echinococcus granulosus	myotubularin protein 13	0.0175	0.0023	0.0132
Onchocerca volvulus		0.0176	0.0024	0.0002
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0248	0.0072	0.0282
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0175	0.0023	0.0132
Echinococcus multilocularis	adam 17 protease	0.0223	0.0055	0.0311
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0248	0.0072	0.0282
Schistosoma mansoni	serine/threonine protein kinase	0.0423	0.0188	0.0881
Schistosoma mansoni	serine/threonine kinase	0.0248	0.0072	0.0258
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0453	0.0207	0.1159
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0772	0.0419	0.2122
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0248	0.0072	0.0404
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0248	0.0072	0.0282
Brugia malayi	Protein kinase c protein 2	0.0181	0.0027	0.0022
Onchocerca volvulus		0.0425	0.0189	0.2374
Loa Loa (eye worm)	hypothetical protein	0.0425	0.0189	0.0969
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Entamoeba histolytica	hypothetical protein, conserved	0.0176	0.0024	0.0033
Schistosoma mansoni	serine/threonine protein kinase	0.0248	0.0072	0.0258
Loa Loa (eye worm)	matrix metalloproteinase	0.0425	0.0189	0.0969
Mycobacterium ulcerans	histidinol dehydrogenase	1.524	1	1
Brugia malayi	Protein kinase domain containing protein	0.0248	0.0072	0.0303
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0175	0.0023	0.0132
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Onchocerca volvulus		0.0181	0.0027	0.0053
Echinococcus multilocularis	protein kinase c iota type	0.2814	0.1771	1
Trypanosoma cruzi	PB1 domain containing protein, putative	0.0176	0.0024	0.5
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.2747	0.1727	1
Entamoeba histolytica	protein kinase, putative	0.0248	0.0072	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0248	0.0072	0.0404
Brugia malayi	Protein kinase domain containing protein	0.0181	0.0027	0.0022
Leishmania major	hypothetical protein, conserved	0.0176	0.0024	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0248	0.0072	0.0282
Echinococcus granulosus	protein kinase c eta type	0.0175	0.0023	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0024	0.0001
Loa Loa (eye worm)	PAR-6 protein	0.0176	0.0024	0.0001
Onchocerca volvulus	Protein TFG homolog	0.0176	0.0024	0.0002
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus multilocularis	protein kinase c eta type	0.0175	0.0023	0.0132
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0175	0.0023	0.0132
Schistosoma mansoni	hypothetical protein	0.0478	0.0224	0.1074
Brugia malayi	Matrixin family protein	0.0425	0.0189	0.104
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0248	0.0072	0.0282
Entamoeba histolytica	protein kinase, putative	0.0248	0.0072	1
Brugia malayi	Protein kinase domain containing protein	0.0248	0.0072	0.0303
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0248	0.0072	1
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0175	0.0023	0.0132
Schistosoma mansoni	serine/threonine protein kinase	0.0248	0.0072	0.0258
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0175	0.0023	0.0132
Brugia malayi	Matrixin family protein	0.0425	0.0189	0.104
Onchocerca volvulus		0.0478	0.0224	0.2879
Loa Loa (eye worm)	matrixin family protein	0.125	0.0735	0.4179
Schistosoma mansoni	atypical protein kinase C	0.2989	0.1887	1
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus multilocularis	protein TFG	0.0176	0.0024	0.0133
Brugia malayi	protein kinase C II.	0.0423	0.0188	0.1035
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0197	0.0038	0.0212
Schistosoma mansoni	protein kinase C mu	0.0181	0.0027	0.0019
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus granulosus	protein kinase c epsilon type	0.0423	0.0188	0.1059
Mycobacterium tuberculosis	Probable histidinol dehydrogenase HisD (HDH)	1.524	1	1
Onchocerca volvulus	Matrilysin homolog	0.0425	0.0189	0.2374
Schistosoma mansoni	serine/threonine protein kinase	0.0423	0.0188	0.0881
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0223	0.0055	0.0169
Echinococcus multilocularis	unc 13 (munc13)	0.0175	0.0023	0.0132
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0248	0.0072	0.0404
Echinococcus multilocularis	N chimaerin	0.0175	0.0023	0.0132
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0423	0.0188	0.0964
Brugia malayi	Protein kinase domain containing protein	0.0181	0.0027	0.0023
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0248	0.0072	0.0404
Brugia malayi	Protein kinase domain containing protein	0.0248	0.0072	0.0303
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0248	0.0072	0.0404
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0181	0.0027	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0772	0.0419	0.2322
Schistosoma mansoni	serine/threonine protein kinase	0.0248	0.0072	0.0258
Brugia malayi	Matrixin family protein	0.0425	0.0189	0.104
Echinococcus granulosus	adam 17 protease	0.0245	0.007	0.0394
Echinococcus granulosus	N chimaerin	0.0175	0.0023	0.0132
Schistosoma mansoni	serine/threonine protein kinase	0.0181	0.0027	0.0019
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0181	0.0027	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0072	0.0282
Echinococcus multilocularis	protein kinase c epsilon type	0.0423	0.0188	0.1059
Brugia malayi	p70 ribosomal S6 kinase beta	0.0248	0.0072	0.0303
Schistosoma mansoni	serine/threonine protein kinase	0.0423	0.0188	0.0881
Brugia malayi	Hr1 repeat family protein	0.0248	0.0072	0.0303
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0878	0.0489	0.6688
Schistosoma mansoni	serine/threonine protein kinase	0.0248	0.0072	0.0258
Echinococcus granulosus	protein kinase c iota type	0.2814	0.1771	1
Echinococcus granulosus	protein TFG	0.0176	0.0024	0.0133
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0248	0.0072	0.0404
Brugia malayi	protein kinase C3,putative	0.2571	0.161	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0423	0.0188	0.1059
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Trypanosoma cruzi	PB1 domain containing protein, putative	0.0176	0.0024	0.5
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0175	0.0023	0.0132
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0181	0.0027	0.0021
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0197	0.0038	0.0212
Toxoplasma gondii	AGC kinase	0.0248	0.0072	1
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0181	0.0027	0.0152
Brugia malayi	Matrixin family protein	0.0425	0.0189	0.104
Echinococcus multilocularis	serine threonine protein kinase	0.0248	0.0072	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0468	0.0218	0.114
Entamoeba histolytica	protein kinase, putative	0.0248	0.0072	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.0063	0.0233
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0248	0.0072	0.0404
Trichomonas vaginalis	AGC family protein kinase	0.0248	0.0072	1
Echinococcus multilocularis	myotubularin protein 13	0.0175	0.0023	0.0132
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0248	0.0072	0.0282
Loa Loa (eye worm)	matrixin family protein	0.0878	0.0489	0.2731

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 nM	Inhibition of matrix metalloprotease-8 (MMP-8).	ChEMBL.	10669559
IC50 (binding)	= 2 nM	Inhibition of matrix metalloprotease-8 (MMP-8).	ChEMBL.	10669559
IC50 (binding)	= 3 nM	Inhibition of matrix metalloprotease-9 (MMP-9).	ChEMBL.	10669559
IC50 (binding)	= 3 nM	Inhibition of matrix metalloprotease-9 (MMP-9).	ChEMBL.	10669559
IC50 (binding)	= 5 nM	Inhibition of matrix metalloprotease-1(MMP-1).	ChEMBL.	10669559
IC50 (binding)	= 5 nM	Inhibition of matrix metalloprotease-1(MMP-1).	ChEMBL.	10669559
IC50 (binding)	= 6 nM	Inhibition of matrix metalloprotease-2 (MMP-2).	ChEMBL.	10669559
IC50 (binding)	= 6 nM	Inhibition of matrix metalloprotease-2 (MMP-2).	ChEMBL.	10669559
IC50 (binding)	= 20 nM	Inhibition of matrix metalloprotease-7 (MMP-7).	ChEMBL.	10669559
IC50 (binding)	= 20 nM	Inhibition of matrix metalloprotease-7 (MMP-7).	ChEMBL.	10669559
IC50 (binding)	= 200 nM	Inhibition of matrix metalloprotease-3 (MMP-3).	ChEMBL.	10669559
IC50 (binding)	= 200 nM	Inhibition of matrix metalloprotease-3 (MMP-3).	ChEMBL.	10669559

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: CHEMBL115189

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 189241