TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.57 | Formula: C27H26N2O7S
H donors: 3 H acceptors: 5 LogP: 5.02 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc2c1oc(c2)C(=O)Nc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
InChi: 1S/C27H26N2O7S/c1-16(2)24(27(31)32)29-37(33,34)21-13-9-18(10-14-21)17-7-11-20(12-8-17)28-26(30)23-15-19-5-4-6-22(35-3)25(19)36-23/h4-16,24,29H,1-3H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChiKey: MAGGVGMLDUAYRI-DEOSSOPVSA-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
Bos taurus	Matrix metalloproteinase 13	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 14 (membrane-inserted)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	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
Brugia malayi	Matrixin family protein	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
Schistosoma japonicum	IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing	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
Schistosoma japonicum	ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Matrix metalloproteinase 13	471 aa	453 aa	29.8 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	Matrix metalloproteinase 13	471 aa	448 aa	34.6 %
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	Matrix metalloproteinase 13	471 aa	448 aa	34.2 %
Onchocerca volvulus	BCL7-like protein homolog	Matrix metalloproteinase 13	471 aa	489 aa	27.8 %
Drosophila melanogaster	Matrix metalloproteinase 1	Matrix metalloproteinase 13	471 aa	476 aa	37.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calpain 7	0.0488	0.2156	0.163
Loa Loa (eye worm)	cathepsin B	0.0561	0.2625	0.2625
Entamoeba histolytica	protein kinase, putative	0.0341	0.1205	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1699	1	1
Loa Loa (eye worm)	hypothetical protein	0.0806	0.4215	0.4215
Brugia malayi	calpain family protein 1	0.1294	0.7378	0.7202
Echinococcus multilocularis	cathepsin b	0.1699	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1699	1	1
Echinococcus granulosus	calpain A	0.0488	0.2156	0.1118
Plasmodium vivax	calpain, putative	0.0488	0.2156	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0561	0.2625	0.5
Schistosoma mansoni	calpain C (C02 family)	0.0488	0.2156	0.2156
Echinococcus granulosus	cathepsin b	0.1699	1	1
Giardia lamblia	Cathepsin B precursor	0.0561	0.2625	0.5
Echinococcus granulosus	calpain 7 C02 family	0.0488	0.2156	0.1118
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1353	0.7757	0.7757
Schistosoma mansoni	calpain-7 (C02 family)	0.0488	0.2156	0.2156
Loa Loa (eye worm)	hypothetical protein	0.1699	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1699	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1353	0.7757	0.7757
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.1353	0.7757	0.7461
Echinococcus multilocularis	calpain 5	0.0488	0.2156	0.1118
Echinococcus granulosus	calpain 5	0.0488	0.2156	0.1118
Brugia malayi	calpain 5	0.0341	0.1205	0.0615
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0561	0.2625	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.1081
Echinococcus granulosus	calpain A	0.1353	0.7757	0.7461
Echinococcus multilocularis	calpain A	0.1353	0.7757	0.7461
Echinococcus multilocularis	calpain 7 (C02 family)	0.0488	0.2156	0.1118
Loa Loa (eye worm)	calpain family protein 1	0.0953	0.5166	0.5166
Loa Loa (eye worm)	hypothetical protein	0.0953	0.5166	0.5166
Giardia lamblia	Cathepsin B precursor	0.0561	0.2625	0.5
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.6694
Trypanosoma brucei	antigen, putative	0.0488	0.2156	0.6694
Echinococcus granulosus	calpain	0.0488	0.2156	0.1118
Loa Loa (eye worm)	calpain 5	0.0341	0.1205	0.1205
Trypanosoma brucei	calpain-like protein, putative	0.0488	0.2156	0.6694
Echinococcus multilocularis	calpain family protein 1, d	0.0953	0.5166	0.4526
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0341	0.1205	0.5
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1699	1	1
Trypanosoma brucei	calpain-like protein, putative	0.0488	0.2156	0.6694
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0488	0.2156	0.2156
Loa Loa (eye worm)	calpain	0.0488	0.2156	0.2156
Echinococcus multilocularis	calpain	0.0488	0.2156	0.1118
Loa Loa (eye worm)	calpain family protein 1	0.1294	0.7378	0.7378
Schistosoma mansoni	calpain (C02 family)	0.0488	0.2156	0.2156
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.6694
Trypanosoma brucei	calpain-like protein, putative	0.0488	0.2156	0.6694
Loa Loa (eye worm)	hypothetical protein	0.1294	0.7378	0.7378
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.1081
Loa Loa (eye worm)	hypothetical protein	0.1147	0.6427	0.6427
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0488	0.2156	0.6694
Onchocerca volvulus		0.0806	0.4215	1
Brugia malayi	calpain family protein 1	0.1294	0.7378	0.7202
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1294	0.7378	0.7378
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0488	0.2156	0.1081
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0488	0.2156	0.1081
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0488	0.2156	0.1081
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0561	0.2625	0.2625
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1699	1	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0488	0.2156	0.1081
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0488	0.2156	0.1081
Echinococcus granulosus	cathepsin b	0.1699	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0561	0.2625	1
Loa Loa (eye worm)	matrixin family protein	0.0252	0.0629	0.0629
Giardia lamblia	Cathepsin B precursor	0.0561	0.2625	0.5
Echinococcus multilocularis	cathepsin b	0.1699	1	1
Echinococcus multilocularis	hypothetical protein	0.0488	0.2156	0.1118
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.6694
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0488	0.2156	0.1081
Schistosoma mansoni	calpain-7 (C02 family)	0.0488	0.2156	0.2156
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0561	0.2625	0.1615
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.1353	0.7757	0.7461
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.6694
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.1081
Toxoplasma gondii	cathepsin B	0.0561	0.2625	0.5
Trypanosoma brucei	calpain-like protein, putative	0.0488	0.2156	0.6694
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0488	0.2156	0.1081

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12.1 nM	Inhibitory concentration against MMP-2	ChEMBL.	16005220
IC50 (binding)	= 12.1 nM	Inhibitory concentration against MMP-2	ChEMBL.	16005220
IC50 (binding)	= 20.2 nM	Inhibitory concentration against MMP-13 of bovine articular cartilage explants	ChEMBL.	16005220
IC50 (binding)	= 20.2 nM	Inhibitory concentration against MMP-13 of bovine articular cartilage explants	ChEMBL.	16005220
IC50 (binding)	= 10900 nM	Inhibitory concentration against MMP-14	ChEMBL.	16005220
IC50 (binding)	= 10900 nM	Inhibitory concentration against MMP-14	ChEMBL.	16005220
Selectivity (binding)	= 0.6	Selectivity ratio for IC50 of MMP-2 to that of MMP-13	ChEMBL.	16005220

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: CHEMBL364185

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 330115