TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.434 | Formula: C19H18N4O6S
H donors: 2 H acceptors: 7 LogP: 1.92 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C(N(S(=O)(=O)c1cccc2c1nccc2)Cc1ccc(cc1)[N+](=O)[O-])C
InChi: 1S/C19H18N4O6S/c1-13(19(24)21-25)22(12-14-7-9-16(10-8-14)23(26)27)30(28,29)17-6-2-4-15-5-3-11-20-18(15)17/h2-11,13,25H,12H2,1H3,(H,21,24)
InChiKey: QOHQCFPXXORJID-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
Clostridium perfringens (strain 13 / Type A)	Microbial 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
Schistosoma mansoni	sodium/solute symporter	0.0075	0.0711	0.1635
Treponema pallidum	ATP-dependent RNA helicase	0.0104	0.1195	0.5
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0293	0.4351	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0678	0.043
Echinococcus granulosus	endothelin converting enzyme 1	0.0096	0.1069	0.0983
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0104	0.1195	0.2746
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0049	0.0274	0.063
Loa Loa (eye worm)	hypothetical protein	0.0071	0.065	0.0401
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0104	0.1195	1
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0293	0.4351	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0678	0.043
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0096	0.1069	0.0385
Mycobacterium ulcerans	zinc metalloprotease	0.0096	0.1069	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0049	0.0274	0.063
Brugia malayi	eukaryotic initiation factor 4A	0.0104	0.1195	0.052
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0104	0.1195	0.2746
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0049	0.0274	0.063
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1069	0.0831
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0104	0.1195	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0104	0.1195	0.096
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0293	0.4351	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0104	0.1195	0.5
Onchocerca volvulus		0.0075	0.0711	0.4832
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1069	0.0831
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0104	0.1195	0.5
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0096	0.1069	0.2457
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0071	0.065	0.0401
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0104	0.1195	0.5
Plasmodium vivax	RNA helicase-1, putative	0.0104	0.1195	0.5
Schistosoma mansoni	inositol transporter	0.0293	0.4351	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0049	0.0274	0.063
Loa Loa (eye worm)	hypothetical protein	0.0071	0.065	0.0401
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0104	0.1195	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0104	0.1195	0.1328
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0104	0.1195	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0071	0.065	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0678	0.043
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0678	0.043
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0104	0.1195	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0104	0.1195	0.5
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0049	0.0274	0.063
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0104	0.1195	1
Brugia malayi	Peptidase family M13 containing protein	0.0096	0.1069	0.0385
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0293	0.4351	1
Toxoplasma gondii	peptidase family M13 protein	0.0096	0.1069	0.7401
Loa Loa (eye worm)	hypothetical protein	0.0071	0.065	0.0401
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0104	0.1195	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1069	0.0831
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0104	0.1195	0.1328
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0104	0.1195	0.5
Echinococcus granulosus	solute carrier family 5	0.0293	0.4351	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0678	0.043
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0711	0.0464
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0631	1	1
Echinococcus multilocularis	endothelin converting enzyme 1	0.0096	0.1069	0.0983
Echinococcus multilocularis	solute carrier family 5	0.0293	0.4351	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0711	0.0464
Schistosoma mansoni	high-affinity choline transporter	0.0075	0.0711	0.1635
Schistosoma mansoni	inositol transporter	0.0293	0.4351	1
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.5557	0.5
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0104	0.1195	0.5
Echinococcus granulosus	sodium:glucose cotransporter	0.0293	0.4351	1
Mycobacterium leprae	probable zinc metalloprotease	0.0096	0.1069	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0104	0.1195	0.5
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0104	0.1195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0678	0.043
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0071	0.065	0.0401
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0104	0.1195	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957
Ki (binding)	= 8 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 254557