TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 628.801 | Formula: C37H48N4O5
H donors: 5 H acceptors: 5 LogP: 3.74 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: O=C(CCCc1ccccc1)NCCC[C@H](C(=O)O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1
InChi: 1S/C37H48N4O5/c1-27(2)26-33(36(44)39-30-19-10-5-11-20-30)41-35(43)31(24-23-29-16-8-4-9-17-29)40-32(37(45)46)21-13-25-38-34(42)22-12-18-28-14-6-3-7-15-28/h3-11,14-17,19-20,27,31-33,40H,12-13,18,21-26H2,1-2H3,(H,38,42)(H,39,44)(H,41,43)(H,45,46)/t31-,32+,33-/m0/s1
InChiKey: WPWKYFZHRKLCAD-DSPMFFIESA-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	No 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
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0075	0.2757	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0146	1	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.4869	0.2916
Brugia malayi	Matrixin family protein	0.0064	0.1583	0.1583
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0075	0.2757	0.2757
Onchocerca volvulus		0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.5061	0.5061
Echinococcus multilocularis	cathepsin L cysteine protease	0.0146	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0146	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0098	0.5061	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0146	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.2757	0.2757
Loa Loa (eye worm)	matrixin family protein	0.0064	0.1583	0.1583
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.5061	0.3182
Loa Loa (eye worm)	ctsf protein	0.0146	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0146	1	1
Onchocerca volvulus		0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.4869	0.2916
Onchocerca volvulus	Cathepsin F homolog	0.0146	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0146	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.2757	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0146	1	1
Brugia malayi	cathepsin L-like precursor	0.0098	0.5061	0.5061
Plasmodium vivax	unspecified product	0.0075	0.2757	0.2757
Onchocerca volvulus		0.0146	1	1
Plasmodium vivax	vivapain-1	0.0075	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Onchocerca volvulus		0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.5061	0.5061
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0146	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.5061	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0098	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0146	1	1
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0075	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Onchocerca volvulus		0.0098	0.5061	0.4486
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0146	1	1
Loa Loa (eye worm)	matrixin family protein	0.0058	0.1044	0.1044
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0146	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.2757	0.2757
Loa Loa (eye worm)	fibroinase	0.0146	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	1	1
Plasmodium vivax	vivapain-2	0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0075	0.2757	0.2757
Trypanosoma cruzi	cysteine proteinase, putative	0.0075	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0146	1	1
Echinococcus multilocularis	cysteine protease	0.0146	1	1
Onchocerca volvulus		0.0146	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0146	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Plasmodium vivax	vivapain-3	0.0075	0.2757	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0146	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0146	1	1
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5061	0.5061
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0098	0.5061	0.5061
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Toxoplasma gondii	cathepsin CPL	0.0146	1	0.5
Trypanosoma cruzi	cysteine proteinase, putative	0.0075	0.2757	0.2757
Entamoeba histolytica	cysteine proteinase, putative	0.0146	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0098	0.5061	0.3182
Echinococcus multilocularis	cysteine protease	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0146	1	1
Loa Loa (eye worm)	cysteine protease	0.0146	1	1
Leishmania major	cathepsin L-like protease	0.0146	1	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Onchocerca volvulus		0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Echinococcus granulosus	cathepsin l1	0.0098	0.5061	0.3182
Entamoeba histolytica	cysteine protease, putative	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Echinococcus granulosus	cathepsin l1	0.0146	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0146	1	1
Onchocerca volvulus		0.0146	1	1
Plasmodium vivax	vivapain-2	0.0146	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0075	0.2757	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	1	1
Brugia malayi	Cathepsin L-like precursor	0.0146	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	1	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5061	0.5061

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 36 %	Inhibition of matrix metalloproteinase-1 at 10 microM.	ChEMBL.	No reference
Inhibition (binding)	= 36 %	Inhibition of matrix metalloproteinase-1 at 10 microM.	ChEMBL.	No reference
Inhibition (binding)	= 70 %	Inhibition of matrix metalloproteinase-2 at 1 uM.	ChEMBL.	No reference
Inhibition (binding)	= 70 %	Inhibition of matrix metalloproteinase-2 at 1 uM.	ChEMBL.	No reference
Ki (binding)	= 0.12 uM	Inhibition of MMP-3.	ChEMBL.	No reference
Ki (binding)	= 0.12 uM	Inhibition of MMP-3.	ChEMBL.	No reference

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: CHEMBL331598

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 184848