TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 503.57 | Formula: C27H25N3O5S
H donors: 2 H acceptors: 5 LogP: 3.8 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)S(=O)(=O)N(c1c(cc(cc1c1ccccc1)C)C(=O)NO)Cc1cccnc1
InChi: 1S/C27H25N3O5S/c1-19-15-24(21-8-4-3-5-9-21)26(25(16-19)27(31)29-32)30(18-20-7-6-14-28-17-20)36(33,34)23-12-10-22(35-2)11-13-23/h3-17,32H,18H2,1-2H3,(H,29,31)
InChiKey: MQDWBVIPJPRWIJ-UHFFFAOYSA-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	ADAM metallopeptidase domain 17	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma mansoni	ADAM17 peptidase (M12 family)	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Disintegrin family protein	ADAM metallopeptidase domain 17	824 aa	724 aa	27.4 %
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 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE HYDROLASE	0.009	0.1296	1
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0059	0.0583	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0059	0.0583	1
Brugia malayi	hypothetical protein	0.0039	0.014	0.0419
Echinococcus multilocularis	geminin	0.0186	0.3504	0.65
Trypanosoma cruzi	Heat shock protein 83, putative	0.005	0.0388	0.6647
Brugia malayi	prolyl oligopeptidase family protein	0.0059	0.0583	0.1752
Schistosoma mansoni	heat shock protein	0.005	0.0388	0.089
Schistosoma mansoni	hypothetical protein	0.0037	0.0092	0.021
Trypanosoma cruzi	heat shock protein 85, putative	0.005	0.0388	0.6647
Plasmodium falciparum	heat shock protein 90, putative	0.019	0.361	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.3042	0.3042
Echinococcus granulosus	geminin	0.0186	0.3504	0.65
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.2242	0.2242
Plasmodium falciparum	heat shock protein 90	0.005	0.0388	0.0895
Onchocerca volvulus		0.0166	0.3042	0.936
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0175	0.325	0.6028
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0489	0.147
Schistosoma mansoni	endoplasmin	0.005	0.0388	0.089
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0926	0.0926
Giardia lamblia	Grp94/Hsp90	0.0047	0.0317	0.5748
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Trichomonas vaginalis	heat shock protein, putative	0.005	0.0388	1
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0047	0.0317	0.5431
Toxoplasma gondii	Hsp90 domain-containing protein	0.019	0.361	0.8927
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.0382	0.0877
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Brugia malayi	hypothetical protein	0.0045	0.0265	0.0796
Brugia malayi	hypothetical protein	0.0166	0.3042	0.9139
Trypanosoma brucei	heat shock protein 90, putative	0.005	0.0388	0.6647
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0092	0.0092
Trypanosoma cruzi	heat shock protein 90, putative	0.0043	0.0221	0.3786
Brugia malayi	Matrixin family protein	0.0074	0.0926	0.2784
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.5391	1
Trypanosoma brucei	Heat shock protein 83, putative	0.005	0.0388	0.6647
Echinococcus granulosus	heat shock protein	0.005	0.0388	0.0719
Echinococcus multilocularis	adam 17 protease	0.0223	0.4357	0.8081
Trypanosoma cruzi	heat shock protein 85, putative	0.005	0.0388	0.6647
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.009	0.1296	0.3893
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0926	0.0926
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0209	0.4044	1
Plasmodium vivax	heat shock protein 86, putative	0.005	0.0388	0.1074
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0092	0.0275
Schistosoma mansoni	endoplasmin	0.005	0.0388	0.089
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0047	0.0317	0.5
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0059	0.0583	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0265	0.0265
Trypanosoma cruzi	heat shock protein 85, putative	0.0043	0.0221	0.3786
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0059	0.0583	0.1082
Toxoplasma gondii	heat shock protein 90, putative	0.005	0.0388	0.0959
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0074	0.0926	0.2127
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.014	0.0259
Echinococcus multilocularis	endoplasmin	0.0047	0.0317	0.0587
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Onchocerca volvulus	Matrilysin homolog	0.0074	0.0926	0.2851
Trichomonas vaginalis	heat shock protein, putative	0.0047	0.0317	0.776
Plasmodium vivax	endoplasmin, putative	0.005	0.0388	0.1074
Loa Loa (eye worm)	endoplasmin	0.005	0.0388	0.0388
Brugia malayi	prolyl oligopeptidase family protein	0.0175	0.325	0.9764
Brugia malayi	Matrixin family protein	0.0074	0.0926	0.2784
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0105	0.1652	0.3793
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Mycobacterium ulcerans	hydrolase	0.009	0.1296	1
Toxoplasma gondii	heat shock protein HSP90	0.005	0.0388	0.0959
Onchocerca volvulus	Matrilysin homolog	0.0163	0.2989	0.9199
Loa Loa (eye worm)	matrixin family protein	0.0163	0.2989	0.2989
Echinococcus multilocularis	heat shock protein 90	0.0043	0.0221	0.041
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0175	0.325	1
Loa Loa (eye worm)	heat shock protein 90	0.005	0.0388	0.0388
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.009	0.1296	1
Echinococcus multilocularis	heat shock protein 90	0.005	0.0388	0.0719
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.5391	1
Entamoeba histolytica	hypothetical protein	0.0039	0.014	0.36
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0105	0.1652	0.4965
Entamoeba histolytica	heat shock protein 90, putative	0.005	0.0388	1
Echinococcus granulosus	heat shock protein 90	0.0043	0.0221	0.041
Loa Loa (eye worm)	STAT protein	0.0156	0.2822	0.2822
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Brugia malayi	MH2 domain containing protein	0.0131	0.2242	0.6737
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.0221	0.4732
Brugia malayi	heat shock protein 90	0.005	0.0388	0.1165
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0039	0.0123	0.0283
Onchocerca volvulus		0.0104	0.1634	0.5029
Echinococcus granulosus	adam	0.0039	0.0123	0.0229
Treponema pallidum	heat shock protein 90	0.0047	0.0317	0.5
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0043	0.0221	0.041
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0059	0.0583	1
Loa Loa (eye worm)	prolyl oligopeptidase	0.0175	0.325	0.325
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0163	0.2989	0.9199
Entamoeba histolytica	heat shock protein 90, putative	0.005	0.0388	1
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0059	0.0583	0.1082
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.014	0.2448	0.4541
Entamoeba histolytica	hypothetical protein	0.0039	0.014	0.36
Entamoeba histolytica	hypothetical protein	0.0039	0.014	0.36
Echinococcus granulosus	adam 17 protease	0.0245	0.4868	0.9029
Entamoeba histolytica	hypothetical protein	0.0039	0.014	0.36
Brugia malayi	Matrixin family protein	0.0074	0.0926	0.2784
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0175	0.325	0.7459
Schistosoma mansoni	hypothetical protein	0.0186	0.3504	0.8043
Trypanosoma cruzi	heat shock protein 85, putative	0.005	0.0388	0.6647
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Loa Loa (eye worm)	matrix metalloproteinase	0.0074	0.0926	0.0926
Echinococcus multilocularis	adam	0.0039	0.0123	0.0229
Schistosoma mansoni	heat shock protein	0.005	0.0388	0.089
Brugia malayi	Hemopexin family protein	0.0104	0.1634	0.4911
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Trypanosoma cruzi	heat shock protein 90, putative	0.005	0.0388	0.6647
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Brugia malayi	Matrixin family protein	0.0074	0.0926	0.2784
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.2242	0.2242
Plasmodium vivax	heat shock protein, putative	0.019	0.361	1
Trichomonas vaginalis	heat shock protein, putative	0.0047	0.0317	0.776
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0175	0.325	0.6028
Giardia lamblia	Heat shock protein HSP 90-alpha	0.005	0.0388	1
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.014	0.032
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0489	0.0489
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.014	0.2448	0.4541
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0489	0.147
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Loa Loa (eye worm)	matrixin family protein	0.0178	0.3328	0.3328
Echinococcus granulosus	endoplasmin	0.0047	0.0317	0.0587
Schistosoma mansoni	hypothetical protein	0.0104	0.1634	0.3751
Onchocerca volvulus		0.0074	0.0926	0.2851
Brugia malayi	Matrixin family protein	0.0178	0.3328	1
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Brugia malayi	Endoplasmin precursor	0.005	0.0388	0.1165
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0059	0.0583	0.1442
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0059	0.0583	1
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0105	0.1652	0.3065
Echinococcus granulosus	heat shock protein 90	0.005	0.0388	0.0719
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0105	0.1652	0.3065
Trypanosoma brucei	heat shock protein, putative	0.005	0.0388	0.6647
Echinococcus multilocularis	heat shock protein	0.005	0.0388	0.0719
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0156	0.2822	0.848
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0926	0.0926
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Leishmania major	heat shock protein 83-1	0.005	0.0388	0.6647
Brugia malayi	hypothetical protein	0.0039	0.0123	0.0371
Schistosoma mansoni	hypothetical protein	0.0186	0.3504	0.8043
Loa Loa (eye worm)	hypothetical protein	0.009	0.1296	0.1296
Schistosoma mansoni	hypothetical protein	0.0039	0.014	0.032
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0489	0.0489
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.014	0.0259
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0223	0.4357	1
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0059	0.0583	0.1339
Trypanosoma brucei	heat shock protein 90, putative	0.005	0.0388	0.6647

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	Inhibition of matrix metalloproteinase-13	ChEMBL.	11514167
IC50 (binding)	= 3 nM	Inhibition of matrix metalloproteinase-13	ChEMBL.	11514167
IC50 (binding)	= 7 nM	In vitro ability to inhibit matrix metalloproteinase-9.	ChEMBL.	11514167
IC50 (binding)	= 7 nM	In vitro ability to inhibit matrix metalloproteinase-9.	ChEMBL.	11514167
IC50 (binding)	= 103 nM	In vitro inhibition of Matrix metalloproteinase-1	ChEMBL.	11514167
IC50 (binding)	= 103 nM	In vitro inhibition of Matrix metalloproteinase-1	ChEMBL.	11514167
IC50 (binding)	= 133 nM	In vitro inhibition of TNF-alpha converting enzyme (TACE)	ChEMBL.	11514167
IC50 (binding)	= 133 nM	In vitro inhibition of TNF-alpha converting enzyme (TACE)	ChEMBL.	11514167

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: CHEMBL68271

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 113294