TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 485.723 | Formula: C25H47N3O4S
H donors: 3 H acceptors: 4 LogP: 5.99 Rotable bonds: 22
Rule of 5 violations (Lipinski): 1
SMILES: CCCC[C@@H](C(=O)NC(=O)C(CC(C)C)NCC)NC(=O)C(C(=O)CS)CCCCCCC
InChi: 1S/C25H47N3O4S/c1-6-9-11-12-13-14-19(22(29)17-33)23(30)27-20(15-10-7-2)24(31)28-25(32)21(26-8-3)16-18(4)5/h18-21,26,33H,6-17H2,1-5H3,(H,27,30)(H,28,31,32)/t19?,20-,21?/m0/s1
InChiKey: WFNGARIUMCOWHM-KBWCOIMZSA-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 3 (stromelysin 1, progelatinase)	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 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.009	0.1076	0.2793
Brugia malayi	Tyrosine-protein kinase abl-1	0.0162	0.2305	0.5981
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0376	0.0918
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Onchocerca volvulus	Matrilysin homolog	0.0074	0.0804	0.2087
Onchocerca volvulus		0.0254	0.3853	1
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0127	0.1707	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0074	0.0804	0.1998
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0163	0.2325	0.6035
Schistosoma mansoni	tyrosine kinase	0.0264	0.4025	1
Chlamydia trachomatis	cytosol aminopeptidase	0.0127	0.1707	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0075	0.082	1
Loa Loa (eye worm)	matrixin family protein	0.0163	0.2325	0.5685
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0075	0.082	1
Brugia malayi	Matrixin family protein	0.0074	0.0804	0.2087
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0105	0.1341	0.3272
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0075	0.082	0.2038
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0075	0.082	0.9876
Trypanosoma brucei	Aminopeptidase M1, putative	0.0075	0.082	0.9876
Loa Loa (eye worm)	TK/ABL protein kinase	0.0268	0.409	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.4096	1
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0075	0.0831	1
Brugia malayi	Peptidase family M1 containing protein	0.0254	0.3853	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Loa Loa (eye worm)	matrixin family protein	0.0178	0.2575	0.6296
Echinococcus granulosus	aminopeptidase N	0.0254	0.3853	0.9407
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0075	0.082	0.2003
Echinococcus multilocularis	leucine aminopeptidase protein	0.0127	0.1707	0.4166
Brugia malayi	Matrixin family protein	0.0178	0.2575	0.6683
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0048	0.0376	0.4521
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0048	0.0376	0.0933
Brugia malayi	Hemopexin family protein	0.0104	0.1326	0.3441
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0268	0.409	0.9985
Mycobacterium ulcerans	aminopeptidase N PepN	0.0075	0.082	0.082
Onchocerca volvulus		0.0104	0.1326	0.3441
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0075	0.0831	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.0403	0.1
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0118	0.1562	0.9152
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0075	0.082	0.9876
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0804	0.1966
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Schistosoma mansoni	hypothetical protein	0.0104	0.1326	0.3295
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0376	0.0918
Mycobacterium ulcerans	leucyl aminopeptidase	0.0127	0.1707	0.1707
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.4096	1
Brugia malayi	Matrixin family protein	0.0074	0.0804	0.2087
Plasmodium falciparum	MO15-related protein kinase	0.0118	0.1562	1
Loa Loa (eye worm)	aminopeptidase N	0.0075	0.082	0.2006
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0075	0.082	0.2038
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0075	0.082	0.9876
Loa Loa (eye worm)	matrix metalloproteinase	0.0074	0.0804	0.1966
Entamoeba histolytica	aminopeptidase, putative	0.0075	0.082	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase, putative	0.0111	0.143	0.8377
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0804	0.1966
Echinococcus granulosus	leucine aminopeptidase protein	0.0127	0.1707	0.4166
Loa Loa (eye worm)	hypothetical protein	0.0179	0.2588	0.6328
Loa Loa (eye worm)	hypothetical protein	0.0227	0.3409	0.8334
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0048	0.0376	0.0917
Brugia malayi	Matrixin family protein	0.0074	0.0804	0.2087
Brugia malayi	Tyrosine-protein kinase abl-1	0.0105	0.1341	0.3479
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0075	0.0831	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0804	0.1966
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0268	0.409	0.9985
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0205	0.3033	0.7416
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0075	0.0831	0.5318
Loa Loa (eye worm)	hypothetical protein	0.009	0.1076	0.2632
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0075	0.0831	1
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0075	0.082	0.9876
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0075	0.082	0.9876
Trypanosoma brucei	Aminopeptidase M1, putative	0.0075	0.082	0.9876
Onchocerca volvulus	Matrilysin homolog	0.0163	0.2325	0.6035
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Echinococcus multilocularis	aminopeptidase N	0.0254	0.3853	0.9407
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0127	0.1707	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0075	0.082	0.2003
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1276	0.3119
Mycobacterium ulcerans	lipoprotein LpqR	0.0616	1	1
Trypanosoma cruzi	aminopeptidase, putative	0.0075	0.082	0.9876
Onchocerca volvulus		0.0075	0.082	0.2129
Onchocerca volvulus		0.0074	0.0804	0.2087
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0127	0.1707	1
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0127	0.1707	0.0706
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0127	0.1707	1
Brugia malayi	Peptidase family M1 containing protein	0.0075	0.082	0.2129
Brugia malayi	hypothetical protein	0.0075	0.082	0.2129
Brugia malayi	Matrixin family protein	0.0074	0.0804	0.2087
Mycobacterium ulcerans	hydrolase	0.009	0.1076	0.1076

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	nM	In vitro inhibitory activity against gelatinase-B(MMP-9.	ChEMBL.	9871727
IC50 (binding)	nM	In vitro inhibitory activity against collagenase-1(MMP-1).	ChEMBL.	9871727
IC50 (binding)	NT 0 nM	In vitro inhibitory activity against collagenase-1(MMP-1).	ChEMBL.	9871727
IC50 (binding)	NT 0 nM	In vitro inhibitory activity against gelatinase-B(MMP-9.	ChEMBL.	9871727
IC50 (binding)	= 28 nM	In vitro inhibitory activity against stromelysin-3 (MMP-3)	ChEMBL.	9871727
IC50 (binding)	= 28 nM	In vitro inhibitory activity against stromelysin-3 (MMP-3)	ChEMBL.	9871727

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: CHEMBL16474

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 17104