TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 487.547 | Formula: C19H25N3O8S2
H donors: 4 H acceptors: 6 LogP: 1.1 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S(=O)(=O)NCCC[C@@H](C(=O)NO)NS(=O)(=O)c1ccc(cc1)OC
InChi: 1S/C19H25N3O8S2/c1-29-14-5-9-16(10-6-14)31(25,26)20-13-3-4-18(19(23)21-24)22-32(27,28)17-11-7-15(30-2)8-12-17/h5-12,18,20,22,24H,3-4,13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChiKey: AHDKTZLZWZOZGC-SFHVURJKSA-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	laminin	0.0018	0.1537	0.1537
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0008	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0041	0.0065
Brugia malayi	Matrixin family protein	0.0021	0.1987	0.3155
Echinococcus granulosus	Tolloid protein 1	0.0056	0.6978	0.6978
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.0489	0.0489
Brugia malayi	Matrixin family protein	0.0021	0.1987	0.3155
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0056	0.6978	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0026	0.2649	0.3797
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0041	0.0065
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.1276	0.2026
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.427	0.6781
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1537	0.2203
Onchocerca volvulus	Matrilysin homolog	0.0047	0.5689	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0008	0.0041	0.0065
Onchocerca volvulus	Arrow homolog	0.0016	0.1276	0.2187
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.427	0.6119
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0041	0.0058
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0026	0.2649	0.5
Brugia malayi	nuclear receptor NHR-88	0.0008	0.0041	0.0065
Echinococcus multilocularis	ecdysone induced protein 78C	0.0008	0.0041	0.0041
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.0489	0.0489
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0008	0.0041	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0008	0.0041	0.0065
Brugia malayi	Fibulin-1 precursor	0.0018	0.1537	0.244
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.0489	0.0489
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0008	0.0041	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0041	0.0065
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0018	0.1537	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0008	0.0041	0.0065
Brugia malayi	Matrixin family protein	0.0021	0.1987	0.3155
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0018	0.1537	0.2203
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.427	0.427
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0008	0.0041	0.0058
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0018	0.1537	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0008	0.0041	0.0058
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.0489	0.0777
Loa Loa (eye worm)	matrixin family protein	0.0047	0.5689	0.8154
Loa Loa (eye worm)	AStacin protease	0.0035	0.3968	0.5686
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0008	0.0041	0.0041
Brugia malayi	Hemopexin family protein	0.003	0.3257	0.5172
Echinococcus multilocularis	Tolloid protein 1	0.0056	0.6978	0.6978
Onchocerca volvulus		0.003	0.3257	0.5694
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.427	0.427
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0008	0.0041	0.0041
Loa Loa (eye worm)	matrixin family protein	0.0051	0.6297	0.9025
Loa Loa (eye worm)	steroid hormone receptor	0.0008	0.0041	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0008	0.0041	0.0058
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.392	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0008	0.0041	0.0058
Schistosoma mansoni	hypothetical protein	0.003	0.3257	0.4668
Schistosoma mansoni	nuclear hormone receptor	0.0008	0.0041	0.0058
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0008	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Echinococcus multilocularis	laminin	0.0018	0.1537	0.1537
Loa Loa (eye worm)	hypothetical protein	0.0032	0.3567	0.5112
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1987	0.2847
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1276	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0053	0.6651	0.9532
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0008	0.0041	0.0065
Schistosoma mansoni	retinoic acid receptor RXR	0.0008	0.0041	0.0058
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0077	1	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0021	0.1987	0.2847
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1276	0.1828
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0008	0.0041	0.0065
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0489	0.0701
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0008	0.0041	0.0041
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.4759	0.682
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1987	0.2847
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0008	0.0041	0.0058
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0008	0.0041	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Schistosoma mansoni	RAR-like nuclear receptor	0.0008	0.0041	0.0058
Brugia malayi	Nuclear hormone receptor-like 1	0.0008	0.0041	0.0065
Brugia malayi	steroid hormone receptor	0.0008	0.0041	0.0065
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0021	0.1987	0.2847
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0056	0.6978	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0047	0.5689	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0008	0.0041	0.0041
Mycobacterium ulcerans	hydrolase	0.0026	0.2649	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0041	0.0065
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0008	0.0041	0.0058
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.1537	0.244
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0041	0.0058
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0008	0.0041	0.0058
Brugia malayi	ecdysteroid receptor	0.0008	0.0041	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2218	0.3178
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0008	0.0041	0.0058
Brugia malayi	Matrixin family protein	0.0051	0.6297	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0026	0.2649	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0008	0.0041	0.0065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0008	0.0041	0.0058
Schistosoma mansoni	coup transcription factor	0.0008	0.0041	0.0058
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0041	0.0041
Echinococcus multilocularis	fibrillin 1	0.0018	0.1537	0.1537
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.6167	0.8838
Echinococcus granulosus	FTZ F1 alpha	0.0008	0.0041	0.0041
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.0489	0.0489
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0008	0.0041	0.0058
Brugia malayi	Steroid receptor seven-up type 2	0.0008	0.0041	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1987	0.2847
Onchocerca volvulus		0.0021	0.1987	0.3445
Brugia malayi	nuclear hormone receptor	0.0008	0.0041	0.0065
Brugia malayi	photoreceptor-specific nuclear receptor	0.0008	0.0041	0.0065
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.392	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0489	0.0701
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0008	0.0041	0.0065
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0008	0.0041	0.0041
Schistosoma mansoni	egf-like domain protein	0.0016	0.1276	0.1828
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0008	0.0041	0.0041
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0008	0.0041	0.0058
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.4759	0.682
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.1276	0.1828
Echinococcus multilocularis	FTZ F1 alpha	0.0008	0.0041	0.0041
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0008	0.0041	0.0041
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0041	0.0065
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0041	0.0041
Echinococcus granulosus	ecdysone induced protein 78C	0.0008	0.0041	0.0041
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.0489	0.0701
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0041	0.0041
Onchocerca volvulus	Matrilysin homolog	0.0021	0.1987	0.3445
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0008	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0041	0.0058
Brugia malayi	Matrixin family protein	0.0021	0.1987	0.3155
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0041	0.0065
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0026	0.2649	0.4207

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of human recombinant MMP7	ChEMBL.	18442906
Activity (binding)	= 16 uM	Inhibition of human recombinant MMP10	ChEMBL.	18442906
Ki (binding)	= 4.2 uM	Inhibition of human recombinant MMP9	ChEMBL.	18442906

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: CHEMBL496496

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 998916