TDR Targets

Basic information

Technical information

TDR Targets ID: 208901
Name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]- 1,3-diazinane-2-carboxamide
MW: 485.531 | Formula: C19H23N3O8S2
H donors: 2 H acceptors: 6 LogP: 0.97 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C1N(CCCN1S(=O)(=O)c1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)OC
InChi: 1S/C19H23N3O8S2/c1-29-14-4-8-16(9-5-14)31(25,26)21-12-3-13-22(19(21)18(23)20-24)32(27,28)17-10-6-15(30-2)7-11-17/h4-11,19,24H,3,12-13H2,1-2H3,(H,20,23)
InChiKey: BCWUIVYEXBBRHO-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

1,3-bis[(4-methoxyphenyl)sulfonyl]hexahydropyrimidine-2-carbohydroxamic acid
1,3-bis[(4-methoxyphenyl)sulfonyl]-2-hexahydropyrimidinecarbohydroxamic acid
203915-61-1
2-Pyrimidinecarboxamide, hexahydro-N-hydroxy-1,3-bis((4-methoxyphenyl)sulfonyl)-

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
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 7 (matrilysin, uterine)	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 7 (matrilysin, uterine)	267 aa	234 aa	41.0 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	477 aa	431 aa	34.6 %
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	aldo-keto reductase	0.1297	1	1
Trypanosoma brucei	prostaglandin f synthase	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Mycobacterium ulcerans	oxidoreductase	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Echinococcus granulosus	aldo keto reductase	0.1297	1	1
Onchocerca volvulus		0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Schistosoma mansoni	pol-related	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0376	0.1499	0.0315
Loa Loa (eye worm)	hypothetical protein	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase	0.1297	1	1
Echinococcus granulosus	aldo keto reductase	0.1297	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.1297	1	1
Echinococcus multilocularis	aldehyde reductase	0.0921	0.6534	0.6051
Onchocerca volvulus		0.1297	1	1
Echinococcus multilocularis	aldo keto reductase	0.1297	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0376	0.1499	0.5
Trypanosoma cruzi	aldo-keto reductase	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Onchocerca volvulus		0.0376	0.1499	0.1274
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0376	0.1499	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.1297	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.1297	1	1
Loa Loa (eye worm)	oxidoreductase	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Entamoeba histolytica	aldose reductase, putative	0.1297	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0376	0.1499	0.0315
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.1297	1	1
Giardia lamblia	Aldose reductase	0.1297	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0921	0.6534	0.5922
Loa Loa (eye worm)	oxidoreductase	0.1297	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.1297	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.1297	1	1
Loa Loa (eye worm)	oxidoreductase	0.1297	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Echinococcus granulosus	aldehyde reductase	0.0921	0.6534	0.6051
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Schistosoma mansoni	aldo-keto reductase	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.1297	1	1
Echinococcus granulosus	aldo keto reductase	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase	0.1297	1	1
Onchocerca volvulus		0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Toxoplasma gondii	aldose reductase, putative	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Onchocerca volvulus		0.1297	1	1
Entamoeba histolytica	aldose reductase, putative	0.1297	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.1297	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0376	0.1499	0.1499
Plasmodium falciparum	aldehyde reductase, putative	0.0376	0.1499	0.5
Echinococcus granulosus	hypothetical protein	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0376	0.1499	0.1499
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0376	0.1499	0.1499
Leishmania major	prostaglandin f synthase, putative	0.1297	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Onchocerca volvulus		0.1297	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0376	0.1499	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.1297	1	1
Onchocerca volvulus		0.1297	1	1
Loa Loa (eye worm)	oxidoreductase	0.1297	1	1
Giardia lamblia	Aldose reductase	0.1297	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.1297	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0376	0.1499	0.0315
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.1297	1	1
Loa Loa (eye worm)	oxidoreductase	0.1297	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1
Echinococcus multilocularis	aldo keto reductase	0.1297	1	1
Leishmania major	aldo-keto reductase-like protein	0.1297	1	1
Entamoeba histolytica	aldose reductase, putative	0.1297	1	1
Loa Loa (eye worm)	matrixin family protein	0.0241	0.0258	0.0258
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.1297	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.9 nM	Inhibition of Matrix metalloproteinase-9	ChEMBL.	9733482
IC50 (binding)	= 3.9 nM	Inhibition of Matrix metalloproteinase-9	ChEMBL.	9733482
IC50 (binding)	= 33 nM	Inhibition of Matrix metalloproteinase-3	ChEMBL.	9733482
IC50 (binding)	= 33 nM	Inhibition of Matrix metalloproteinase-3	ChEMBL.	9733482
IC50 (binding)	= 79 nM	Inhibition of Matrix metalloproteinase-1	ChEMBL.	9733482
IC50 (binding)	= 79 nM	Inhibition of Matrix metalloproteinase-1	ChEMBL.	9733482
IC50 (binding)	= 460 nM	Inhibition of Matrix metalloproteinase-7	ChEMBL.	9733482
IC50 (binding)	= 460 nM	Inhibition of Matrix metalloproteinase-7	ChEMBL.	9733482

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: CHEMBL333729
PubChem: 154136

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 208901