TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.547 | Formula: C22H29N3O7S
H donors: 2 H acceptors: 5 LogP: -0.03 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C1(CCN(CC1)C(=O)O[C@@H]1COCC1)CS(=O)(=O)N1CC=C(C1)c1ccccc1
InChi: 1S/C22H29N3O7S/c26-20(23-28)22(8-11-24(12-9-22)21(27)32-19-7-13-31-15-19)16-33(29,30)25-10-6-18(14-25)17-4-2-1-3-5-17/h1-6,19,28H,7-16H2,(H,23,26)/t19-/m0/s1
InChiKey: ODKWXUUQJAZOOR-IBGZPJMESA-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	ADAM metallopeptidase domain 10	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
Echinococcus multilocularis	disintegrin and metalloproteinase	Get druggable targets OG5_131201	All targets in OG5_131201
Schistosoma japonicum	ko:K04712 fatty acid desaturase, putative	Get druggable targets OG5_131201	All targets in OG5_131201
Echinococcus granulosus	disintegrin and metalloproteinase	Get druggable targets OG5_131201	All targets in OG5_131201
Loa Loa (eye worm)	disintegrin family protein	Get druggable targets OG5_131201	All targets in OG5_131201
Schistosoma mansoni	dihydroceramide desaturase	Get druggable targets OG5_131201	All targets in OG5_131201
Brugia malayi	Disintegrin family protein	Get druggable targets OG5_131201	All targets in OG5_131201

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	guanine nucleotide binding protein Gs subunit	0.0091	0.2214	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0313	0.1414
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0047	0.0881	0.8652
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.1019	0.4006
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0	0.5
Echinococcus granulosus	adam 17 protease	0.0028	0.0313	0.0313
Brugia malayi	Hemopexin family protein	0.003	0.0375	0.1476
Loa Loa (eye worm)	matrix metalloproteinase	0.0021	0.0111	0.0502
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.2214	0.8707
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0	0.5
Echinococcus multilocularis	tumor protein p63	0.035	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0481	0.2174
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0066	0.1465	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0111	0.0502
Leishmania major	cathepsin L-like protease	0.0066	0.1465	1
Onchocerca volvulus		0.0051	0.1019	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.006	0.1293	0.8824
Brugia malayi	Matrixin family protein	0.0021	0.0111	0.0437
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0028	0.0313	0.0313
Echinococcus multilocularis	adam	0.0048	0.0934	0.0934
Loa Loa (eye worm)	reprolysin	0.0028	0.0313	0.1414
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.0981	0.3857
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1518	0.6857
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2214	0.2214
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0945	0.3718
Trypanosoma cruzi	cysteine peptidase, putative	0.0066	0.1465	1
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0028	0.0313	0.1231
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Mycobacterium ulcerans	hydrolase	0.0026	0.0249	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1019	0.4601
Loa Loa (eye worm)	matrixin family protein	0.0047	0.0881	0.3981
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0026	0.0249	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0111	0.0502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Brugia malayi	Matrixin family protein	0.0021	0.0111	0.0437
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2214	0.8707
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0099	0.0449
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0481	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Onchocerca volvulus	Matrilysin homolog	0.0021	0.0111	0.109
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0028	0.0313	0.1231
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0017	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2214	0.8707
Entamoeba histolytica	cysteine protease, putative	0.0017	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0945	0.427
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0077	0.1778	0.1778
Toxoplasma gondii	cathepsin CPL	0.0017	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.2214	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0077	0.1778	0.1778
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Schistosoma mansoni	hypothetical protein	0.003	0.0375	0.1476
Brugia malayi	Disintegrin family protein	0.0102	0.2543	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2214	0.2214
Onchocerca volvulus	Matrilysin homolog	0.0047	0.0881	0.8652
Schistosoma mansoni	dihydroceramide desaturase	0.0102	0.2543	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Mycobacterium leprae	PROBABLE HYDROLASE	0.0026	0.0249	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0021	0.0111	0.0437
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0481	0.1893
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0028	0.0313	0.0313
Brugia malayi	Matrixin family protein	0.0051	0.1008	0.3963
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0099	0.0449
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Echinococcus granulosus	disintegrin and metalloproteinase	0.0102	0.2543	0.2543
Brugia malayi	ADAM-TS Spacer 1 family protein	0.0021	0.0099	0.0391
Trypanosoma cruzi	cysteine peptidase, putative	0.0066	0.1465	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Brugia malayi	Matrixin family protein	0.0021	0.0111	0.0437
Trypanosoma cruzi	cysteine peptidase, putative	0.0066	0.1465	1
Echinococcus multilocularis	disintegrin and metalloproteinase	0.0102	0.2543	0.2543
Loa Loa (eye worm)	matrixin family protein	0.0051	0.1008	0.4552
Brugia malayi	ADAMTS-like protease	0.0021	0.0099	0.0391
Plasmodium vivax	vivapain-2	0.0017	0	0.5
Leishmania major	cathepsin L-like protease	0.0066	0.1465	1
Onchocerca volvulus		0.003	0.0375	0.3685
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2214	0.2214
Brugia malayi	Matrixin family protein	0.0021	0.0111	0.0437
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0068	0.1518	0.1518
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0099	0.0449
Trypanosoma cruzi	major cysteine proteinase, putative	0.0052	0.104	0.7098
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0026	0.0249	0.0979
Brugia malayi	angiogenesis inhibito	0.0021	0.0099	0.0391
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0068	0.1518	0.1518
Onchocerca volvulus		0.0021	0.0111	0.109
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0945	0.427
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0017	0	0.5
Leishmania major	cathepsin L-like protease	0.0066	0.1465	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0111	0.0502
Brugia malayi	hypothetical protein	0.0048	0.0934	0.3672
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0249	0.1124
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0945	0.3718
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5
Plasmodium vivax	vivapain-2	0.0017	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0066	0.1465	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2214	0.8707
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0048	0.0934	0.3672
Loa Loa (eye worm)	disintegrin family protein	0.0074	0.1708	0.7716
Entamoeba histolytica	cysteine proteinase, putative	0.0017	0	0.5
Echinococcus granulosus	adam	0.0048	0.0934	0.0934
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0017	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 52 nM	Inhibition of MMP2 (unknown origin)	ChEMBL.	18068976
IC50 (binding)	= 52 nM	Inhibition of MMP2 (unknown origin)	ChEMBL.	18068976
IC50 (binding)	= 102 nM	Inhibition of HER2 sheddase in human BT474 cells	ChEMBL.	18068976
IC50 (binding)	= 102 nM	Inhibition of HER2 sheddase in human BT474 cells	ChEMBL.	18068976
IC50 (binding)	= 332 nM	Inhibition of ADAM10 (unknown origin)	ChEMBL.	18068976
IC50 (binding)	= 332 nM	Inhibition of ADAM10 (unknown origin)	ChEMBL.	18068976

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: CHEMBL254508

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 506784