TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.433 | Formula: C14H19NO7S2
H donors: 0 H acceptors: 5 LogP: 1.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)C)OS(=O)(=O)c1ccc(cc1)C
InChi: 1S/C14H19NO7S2/c1-10-4-6-12(7-5-10)24(19,20)22-11-8-13(14(16)21-2)15(9-11)23(3,17)18/h4-7,11,13H,8-9H2,1-3H3/t11-,13+/m1/s1
InChiKey: OQMZPGBWBMCCID-YPMHNXCESA-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 2 (gelatinase A, 72kDa gelatinase, 72kDa 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
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0244	0.338	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0151	0.1763	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Echinococcus multilocularis	serine protein kinase ATM	0.0105	0.0956	0.0889
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0126	0.1324	0.3831
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.0501	0.2526
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0244	0.338	0.3331
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0081	0.0529	0.1223
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Entamoeba histolytica	hypothetical protein	0.0105	0.0956	0.6189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0126	0.1324	0.126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0358	0.168
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0126	0.1324	1
Echinococcus granulosus	serine protein kinase ATM	0.0105	0.0956	0.0889
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0126	0.1324	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0126	0.1324	0.3831
Brugia malayi	FAT domain containing protein	0.0055	0.0074	0.0219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0358	0.2029
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trypanosoma cruzi	target of rapamycin kinase 3	0.0126	0.1324	0.3671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0071	0.0358	0.0858
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0071	0.0358	0.1058
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0529	0.3003
Loa Loa (eye worm)	phosphatidylinositol 3	0.0126	0.1324	0.7513
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0501	0.2526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0244	0.338	0.3331
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0126	0.1324	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0151	0.1763	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0151	0.1763	1
Toxoplasma gondii	FATC domain-containing protein	0.0105	0.0956	0.5528
Trypanosoma cruzi	hypothetical protein, conserved	0.0212	0.2818	0.8269
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0244	0.338	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0126	0.1324	0.3831
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0071	0.0358	0.0286
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0796	0.4276
Leishmania major	hypothetical protein, conserved	0.0236	0.3244	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0074	0.042
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0126	0.1324	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0126	0.1324	0.3831
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0105	0.0956	0.2829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0358	0.168
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0126	0.1324	0.6526
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0071	0.0358	0.0695
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0126	0.1324	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0358	0.168
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0126	0.1324	0.126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0358	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0358	0.168
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0077	0.045	0.0379
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0358	0.168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0126	0.1324	0.6526
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0126	0.1324	0.3671
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0244	0.338	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0105	0.0956	0.5222
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0501	0.2839
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0105	0.0956	0.3608
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0151	0.1763	0.524
Giardia lamblia	GTOR	0.0126	0.1324	0.5
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0071	0.0358	0.0286
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0126	0.1324	0.3919
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0126	0.1324	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0077	0.045	0.0379
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0244	0.338	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0126	0.1324	0.7404
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0126	0.1324	0.3783
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0105	0.0956	0.2537
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0096	0.0796	0.4536
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0105	0.0956	0.2668
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0621	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibition of MMP2 by microtiter plate fluorimetric assay	ChEMBL.	18718763
IC50 (binding)	= 68.9 uM	Inhibition of APN by spectrophotometric assay	ChEMBL.	18718763

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: CHEMBL495109

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 996860