TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.529 | Formula: C22H34N4O5
H donors: 4 H acceptors: 4 LogP: 0.7 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)NC)CC(C)C)CN1CCOCC1
InChi: 1S/C22H34N4O5/c1-15(2)13-17(18(21(28)25-30)14-26-9-11-31-12-10-26)20(27)24-19(22(29)23-3)16-7-5-4-6-8-16/h4-8,15,17-19,30H,9-14H2,1-3H3,(H,23,29)(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
InChiKey: DYKLASPWVUKEIT-QYZOEREBSA-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 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Loa Loa (eye worm)	matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Schistosoma japonicum	ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative	Get druggable targets OG5_129064	All targets in OG5_129064
Brugia malayi	Matrixin family protein	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	Get druggable targets OG5_129064	All targets in OG5_129064
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Get druggable targets OG5_129064	All targets in OG5_129064
Onchocerca volvulus	Matrilysin homolog	Get druggable targets OG5_129064	All targets in OG5_129064

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 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
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
Schistosoma mansoni	microtubule-associated protein tau	0.0827	0.0656	0.2109
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0057	0.0183
Trichomonas vaginalis	type I geranylgeranyltransferase beta subunit, putative	0.0067	0.0025	0.0583
Trichomonas vaginalis	geranylgeranyl transferase type I beta subunit, putative	0.0067	0.0025	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0048	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0048	0.0154
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0182	0.012	0.0375
Schistosoma mansoni	hypothetical protein	0.3763	0.3096	1
Leishmania major	farnesyltransferase beta subunit	0.0067	0.0025	0.001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.035	0.026	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0431	0.0328	0.1029
Trypanosoma brucei	lanosterol synthase	0.0073	0.003	0.003
Trypanosoma brucei	DNA polymerase IV, putative	0.0049	0.001	0.001
Echinococcus multilocularis	protein farnesyltransferase subunit beta	0.0067	0.0025	0.0047
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0431	0.0328	0.1029
Plasmodium vivax	farnesyltransferase beta subunit, putative	0.0067	0.0025	1
Schistosoma mansoni	eyes absent homolog	0.0106	0.0057	0.017
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.0011	0.0021
Trypanosoma cruzi	lanosterol synthase, putative	0.0073	0.003	0.002
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0171	0.0111	0.0265
Loa Loa (eye worm)	hypothetical protein	0.3763	0.3096	1
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0067	0.0025	0.0015
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0174	0.0113	0.0335
Onchocerca volvulus		0.0134	0.0081	0.0108
Trypanosoma cruzi	squalene monooxygenase, putative	0.0576	0.0448	0.0438
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0171	0.0111	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.01	0.0052	0.2237
Schistosoma mansoni	hypothetical protein	0.0134	0.0081	0.0248
Leishmania major	squalene monooxygenase-like protein	0.0576	0.0448	0.0433
Leishmania major	hypothetical protein, conserved	0.3763	0.3096	0.3085
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Trypanosoma cruzi	squalene synthase, putative	1.2072	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0003	0.0003
Onchocerca volvulus	Matrilysin homolog	0.0297	0.0216	0.0552
Brugia malayi	Matrixin family protein	0.0316	0.0232	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0115	0.0065	0.2803
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.01	0.0052	0.0154
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.0011	0.0005
Loa Loa (eye worm)	acetyltransferase	0.0174	0.0113	0.0366
Brugia malayi	Matrixin family protein	0.0095	0.0048	0.2063
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Echinococcus multilocularis	microtubule associated protein 2	0.0827	0.0656	0.2094
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.035	0.026	1
Brugia malayi	hypothetical protein	0.0106	0.0057	0.2451
Trypanosoma brucei	DNA polymerase IV, putative	0.0049	0.001	0.001
Trypanosoma brucei	unspecified product	0.0041	0.0003	0.0003
Plasmodium falciparum	protein farnesyltransferase subunit beta	0.0067	0.0025	1
Echinococcus granulosus	protein farnesyltransferase subunit beta	0.0067	0.0025	0.0047
Brugia malayi	Matrixin family protein	0.0095	0.0048	0.2063
Echinococcus granulosus	microtubule associated protein 2	0.0827	0.0656	0.2094
Loa Loa (eye worm)	matrix metalloproteinase	0.0095	0.0048	0.0154
Brugia malayi	Hemopexin family protein	0.0134	0.0081	0.3483
Schistosoma mansoni	protein farnesyltransferase subunit beta	0.0067	0.0025	0.0066
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.021	0.0144	0.0315
Entamoeba histolytica	protein farnesyltransferase beta subunit, putative	0.0067	0.0025	0.0657
Giardia lamblia	Prenyltransferase	0.0067	0.0025	0.0657
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.0011	0.1343
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0115	0.0065	0.0114
Trypanosoma cruzi	phytoene synthase, putative	0.3763	0.3096	0.3089
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0051	0.0011	0.0062
Mycobacterium ulcerans	hydrolase	0.0115	0.0065	0.0178
Onchocerca volvulus		0.01	0.0052	0.0013
Trypanosoma cruzi	squalene synthase, putative	1.2072	1	1
Loa Loa (eye worm)	matrixin family protein	0.021	0.0144	0.0464
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.3763	0.3096	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Brugia malayi	Matrixin family protein	0.0095	0.0048	0.2063
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0169	0.0109	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0065	0.021
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0174	0.0113	0.0353
Trypanosoma cruzi	squalene monooxygenase, putative	0.0576	0.0448	0.0438
Loa Loa (eye worm)	matrixin family protein	0.0316	0.0232	0.0748
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0171	0.0111	0.0328
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0067	0.0025	0.0583
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Trypanosoma cruzi	protein farnesyltransferase, putative	0.0067	0.0025	0.0015
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0067	0.0025	0.0583
Trypanosoma brucei	protein farnesyltransferase beta subunit	0.0067	0.0025	0.0025
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Loa Loa (eye worm)	hypothetical protein	0.0182	0.012	0.0388
Echinococcus granulosus	L aminoadipate semialdehyde	0.01	0.0052	0.0136
Mycobacterium ulcerans	phytoene synthase, CrtB	0.3763	0.3096	1
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.3763	0.3096	1
Trypanosoma brucei	squalene synthase, putative	1.2072	1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.035	0.026	0.5
Trypanosoma cruzi	lanosterol synthase, putative	0.0073	0.003	0.002
Echinococcus multilocularis	L aminoadipate semialdehyde	0.01	0.0052	0.0136
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0051	0.0011	0.0062
Brugia malayi	Matrixin family protein	0.0095	0.0048	0.2063
Echinococcus granulosus	Squalene phytoene synthase	0.3763	0.3096	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Trichomonas vaginalis	geranylgeranyl transferase type II beta subunit, putative	0.0067	0.0025	0.0583
Loa Loa (eye worm)	hypothetical protein	0.01	0.0052	0.0167
Brugia malayi	acetyltransferase, GNAT family protein	0.0174	0.0113	0.4892
Toxoplasma gondii	prenyltransferase and squalene oxidase repeat-containing protein	0.0067	0.0025	1
Echinococcus multilocularis	Squalene phytoene synthase	0.3763	0.3096	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0057	0.0183
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.035	0.026	1
Trichomonas vaginalis	geranylgeranyl transferase type beta subunit, putative	0.0067	0.0025	0.0583
Trypanosoma brucei	squalene monooxygenase, putative	0.0576	0.0448	0.0448
Loa Loa (eye worm)	prenyltransferase and squalene oxidase repeat family protein	0.0067	0.0025	0.0079
Giardia lamblia	Fructose-bisphosphate aldolase	0.035	0.026	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0049	0.001	0.001
Brugia malayi	Prenyltransferase and squalene oxidase repeat family protein	0.0067	0.0025	0.1058

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.5 nM	Activity against Matrix metalloproteinase-1 (MMP-1).	ChEMBL.	9548812
IC50 (binding)	= 3.5 nM	Activity against Matrix metalloproteinase-1 (MMP-1).	ChEMBL.	9548812
IC50 (binding)	= 45 nM	Activity against Matrix metalloproteinase-9 (MMP-9).	ChEMBL.	9548812
IC50 (binding)	= 45 nM	Activity against Matrix metalloproteinase-9 (MMP-9).	ChEMBL.	9548812
IC50 (binding)	= 61 nM	Activity against Matrix metalloproteinase-3 (MMP-3).	ChEMBL.	9548812
IC50 (binding)	= 61 nM	Activity against Matrix metalloproteinase-3 (MMP-3).	ChEMBL.	9548812
IC50 (binding)	= 72 nM	Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)	ChEMBL.	9548812
IC50 (binding)	= 72 nM	Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)	ChEMBL.	9548812

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: CHEMBL433816

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 22419