TDR Targets

Basic information

Technical information

TDR Targets ID: 113921
Name: N-hydroxy-3-methyl-2-[methyl-(4-pyridin-4-ylo xyphenyl)sulfonylamino]benzamide
MW: 413.447 | Formula: C20H19N3O5S
H donors: 2 H acceptors: 5 LogP: 2.24 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)c1cccc(c1N(S(=O)(=O)c1ccc(cc1)Oc1ccncc1)C)C
InChi: 1S/C20H19N3O5S/c1-14-4-3-5-18(20(24)22-25)19(14)23(2)29(26,27)17-8-6-15(7-9-17)28-16-10-12-21-13-11-16/h3-13,25H,1-2H3,(H,22,24)
InChiKey: QYEGLTVXUKXPSD-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

3-methyl-2-[methyl-[4-(4-pyridyloxy)phenyl]sulfonyl-amino]benzenecarbohydroxamic acid
3-methyl-2-[methyl-[4-(4-pyridyloxy)phenyl]sulfonylamino]benzenecarbohydroxamic acid
N-hydroxy-3-methyl-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonyl-amino]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	Starlite/ChEMBL	References
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

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
Brugia malayi	Matrixin family protein	matrix metallopeptidase 1 (interstitial collagenase)	403 aa	401 aa	27.7 %
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE HYDROLASE	0.009	0.2567	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0044	0.098	0.0936
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0021	0.0204	0.0157
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0659	0.0614
Schistosoma mansoni	hypothetical protein	0.0049	0.1176	0.3744
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2015	0.3594
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0205	0.0366
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0163	0.5099	0.9374
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1011	0.1803
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.3141	0.5518
Mycobacterium ulcerans	hydrolase	0.009	0.2567	0.5
Onchocerca volvulus		0.0173	0.5424	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0026	0.0384	0.0337
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0045	0.1039	0.1854
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1256	0.2241
Schistosoma mansoni	lamin	0.0045	0.1039	0.3308
Schistosoma mansoni	lamin	0.0045	0.1039	0.3308
Brugia malayi	Pre-SET motif family protein	0.0022	0.0231	0.0225
Schistosoma mansoni	intermediate filament proteins	0.0045	0.1039	0.3308
Brugia malayi	Matrixin family protein	0.0178	0.5605	1
Schistosoma mansoni	cellular tumor antigen P53	0.0045	0.1022	0.3253
Brugia malayi	Matrixin family protein	0.0074	0.2015	0.3469
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0074	0.2015	0.6414
Onchocerca volvulus		0.0045	0.1039	0.1556
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.009	0.2567	0.5
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.869	0.8683
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4835	0.8625
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0234	0.0417
Loa Loa (eye worm)	hypothetical protein	0.003	0.0504	0.09
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.1176	0.1133
Brugia malayi	Matrixin family protein	0.0074	0.2015	0.3469
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0552	0.0985
Brugia malayi	Bromodomain containing protein	0.0028	0.0443	0.0611
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.1176	0.1133
Echinococcus multilocularis	GPCR, family 2	0.0049	0.1176	0.1133
Plasmodium vivax	SET domain protein, putative	0.0022	0.0231	0.5
Schistosoma mansoni	hypothetical protein	0.0106	0.3141	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.1201	0.3823
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0016	0.0048	0.0153
Loa Loa (eye worm)	matrixin family protein	0.0178	0.5605	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0074	0.2015	0.3594
Echinococcus multilocularis	musashi	0.0045	0.1039	0.0996
Loa Loa (eye worm)	hypothetical protein	0.009	0.2567	0.4579
Schistosoma mansoni	hypothetical protein	0.0049	0.1176	0.3744
Onchocerca volvulus		0.0045	0.1039	0.1556
Brugia malayi	Matrixin family protein	0.0074	0.2015	0.3469
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0022	0.0234	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0659	0.1176
Schistosoma mansoni	hypothetical protein	0.0104	0.3073	0.9783
Echinococcus multilocularis	tumor protein p63	0.0306	1	1
Echinococcus granulosus	intermediate filament protein	0.0045	0.1039	0.0996
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0022	0.0234	0.0187
Trichomonas vaginalis	set domain proteins, putative	0.0173	0.5424	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.1176	0.1944
Echinococcus multilocularis	lamin dm0	0.0045	0.1039	0.0996
Brugia malayi	intermediate filament protein	0.0045	0.1039	0.1695
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0659	0.2098
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0022	0.0231	0.0736
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.1176	0.1133
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0044	0.098	0.0936
Echinococcus granulosus	GPCR family 2	0.0049	0.1176	0.1133
Brugia malayi	Intermediate filament tail domain containing protein	0.0045	0.1039	0.1695
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0156	0.4835	0.8598
Onchocerca volvulus		0.0045	0.1022	0.1523
Brugia malayi	Bromodomain containing protein	0.0055	0.1364	0.2285
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.009	0.2567	0.4473
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0156	0.4835	0.8625
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2015	0.3594
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2015	0.3594
Echinococcus multilocularis	lamin	0.0045	0.1039	0.0996
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0022	0.0231	0.0184
Schistosoma mansoni	hypothetical protein	0.0049	0.1176	0.3744
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1176	0.2098
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1022	0.1823
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.869	0.8683
Loa Loa (eye worm)	transcription factor SMAD2	0.0092	0.2658	0.4741
Brugia malayi	MH2 domain containing protein	0.0092	0.2658	0.4638
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0156	0.4835	0.8598
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3141	0.5604
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.1176	0.2098
Echinococcus granulosus	lamin	0.0045	0.1039	0.0996
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0022	0.0231	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.1176	0.1944
Brugia malayi	Pre-SET motif family protein	0.0152	0.4703	0.8358
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.1176	0.1133
Onchocerca volvulus	Matrilysin homolog	0.0163	0.5099	0.9374
Onchocerca volvulus	Matrilysin homolog	0.0074	0.2015	0.3435
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0445	0.0794
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0022	0.0231	0.0736
Brugia malayi	Hemopexin family protein	0.0104	0.3073	0.5394
Loa Loa (eye worm)	intermediate filament protein	0.0045	0.1039	0.1854
Onchocerca volvulus		0.0074	0.2015	0.3435
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0659	0.2098
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0205	0.0366
Loa Loa (eye worm)	MH2 domain-containing protein	0.0092	0.2658	0.4741
Schistosoma mansoni	bromodomain containing protein	0.0046	0.107	0.3405
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0024	0.0316	0.0564
Onchocerca volvulus		0.0104	0.3073	0.5473
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0659	0.0614
Brugia malayi	cytoplasmic intermediate filament protein	0.0024	0.0316	0.038
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0152	0.4703	0.8389
Schistosoma mansoni	hypothetical protein	0.0049	0.1176	0.3744
Loa Loa (eye worm)	matrixin family protein	0.0163	0.5099	0.9097
Brugia malayi	Matrixin family protein	0.0074	0.2015	0.3469
Echinococcus granulosus	lamin dm0	0.0045	0.1039	0.0996
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0026	0.0384	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1039	0.1854

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of matrix metalloproteinase-13	ChEMBL.	11514167
IC50 (binding)	= 4 nM	Inhibition of matrix metalloproteinase-13	ChEMBL.	11514167
IC50 (binding)	= 7 nM	In vitro ability to inhibit matrix metalloproteinase-9.	ChEMBL.	11514167
IC50 (binding)	= 7 nM	In vitro ability to inhibit matrix metalloproteinase-9.	ChEMBL.	11514167
IC50 (binding)	= 3245 nM	In vitro inhibition of Matrix metalloproteinase-1	ChEMBL.	11514167
IC50 (binding)	= 3245 nM	In vitro inhibition of Matrix metalloproteinase-1	ChEMBL.	11514167
Inhibition (binding)	= 32 %	Inhibition of TNF-alpha converting enzyme (TACE) at 1 uM	ChEMBL.	11514167
Inhibition (binding)	= 32 %	Inhibition of TNF-alpha converting enzyme (TACE) at 1 uM	ChEMBL.	11514167
Inhibition (functional)	= 35 %	Percent inhibition of collagen degradation at an oral dose of 50 mg/kg/bid in an in vivo rat sponge-wrapped cartilage model	ChEMBL.	11514167
Inhibition (functional)	= 83 %	Percent inhibition of cartilage degradation at 1 uM in a bovine articular cartilage explant assay	ChEMBL.	11514167

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: CHEMBL68212
PubChem: 10093147

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 113921