TDR Targets

Basic information

Technical information

TDR Targets ID: 61176
Name: N-hydroxy-3-(4-methoxyphenyl)sulfonyl-3-pheny lpropanamide
MW: 335.375 | Formula: C16H17NO5S
H donors: 2 H acceptors: 4 LogP: 1.42 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)CC(S(=O)(=O)c1ccc(cc1)OC)c1ccccc1
InChi: 1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)15(11-16(18)17-19)12-5-3-2-4-6-12/h2-10,15,19H,11H2,1H3,(H,17,18)
InChiKey: SZVMBGCUMABOMY-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-(4-methoxyphenyl)sulfonyl-3-phenyl-propanehydroxamic acid
3-(4-methoxyphenyl)sulfonyl-3-phenylpropanehydroxamic acid
N-hydroxy-3-(4-methoxyphenyl)sulfonyl-3-phenyl-propanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phosphodiesterase 4D, cAMP-specific	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4A, cAMP-specific		References
Homo sapiens	phosphodiesterase 4B, cAMP-specific		References
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	phosphodiesterase 4C, cAMP-specific		References
Homo sapiens	matrix metallopeptidase 3 (stromelysin 1, progelatinase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	Get druggable targets OG5_128242	All targets in OG5_128242
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing	Get druggable targets OG5_128242	All targets in OG5_128242
Neospora caninum	cAMP-specific phosphodiesterase, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma japonicum	cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative	Get druggable targets OG5_128242	All targets in OG5_128242
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242
Cryptosporidium parvum	membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein	Get druggable targets OG5_128242	All targets in OG5_128242
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	Get druggable targets OG5_128242	All targets in OG5_128242

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 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
Echinococcus granulosus	acetylcholinesterase	0.2793	1	1
Schistosoma mansoni	gliotactin	0.0472	0.1173	0.0433
Loa Loa (eye worm)	hypothetical protein	0.2793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Brugia malayi	Carboxylesterase family protein	0.0472	0.1173	0.1123
Onchocerca volvulus		0.0472	0.1173	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0447	0.1077	0.081
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0392	0.087	0.0822
Echinococcus multilocularis	poly (adp ribose) polymerase 2	0.0424	0.0992	0.0944
Schistosoma mansoni	BC026374 protein (S09 family)	0.0472	0.1173	0.0433
Echinococcus granulosus	poly adp ribose polymerase 2	0.0424	0.0992	0.0722
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0447	0.1077	0.081
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0447	0.1077	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0424	0.0992	0.0992
Brugia malayi	hypothetical protein	0.0472	0.1173	0.1123
Echinococcus granulosus	acetylcholinesterase	0.2793	1	1
Onchocerca volvulus		0.0472	0.1173	1
Loa Loa (eye worm)	hypothetical protein	0.0447	0.1077	0.1077
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0392	0.087	0.0818
Onchocerca volvulus		0.0472	0.1173	1
Onchocerca volvulus		0.0472	0.1173	1
Echinococcus multilocularis	neuroligin	0.0472	0.1173	0.1127
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0472	0.1173	0.0433
Mycobacterium ulcerans	carboxylesterase, LipT	0.0472	0.1173	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0472	0.1173	0.1127
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Brugia malayi	Carboxylesterase family protein	0.2793	1	1
Loa Loa (eye worm)	carboxylesterase	0.0472	0.1173	0.1173
Brugia malayi	Carboxylesterase family protein	0.0472	0.1173	0.1123
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0472	0.1173	0.5
Loa Loa (eye worm)	hypothetical protein	0.0318	0.0588	0.0588
Brugia malayi	WGR domain containing protein	0.0424	0.0992	0.0941
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0472	0.1173	0.5
Loa Loa (eye worm)	carboxylesterase	0.2793	1	1
Brugia malayi	Carboxylesterase family protein	0.0472	0.1173	0.1123
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0472	0.1173	0.0909
Brugia malayi	WGR domain containing protein	0.0502	0.1289	0.124
Echinococcus granulosus	neuroligin	0.0472	0.1173	0.0909
Echinococcus multilocularis	acetylcholinesterase	0.2793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0392	0.087	0.087
Loa Loa (eye worm)	hypothetical protein	0.2793	1	1
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Echinococcus multilocularis	carboxylesterase 5A	0.2793	1	1
Loa Loa (eye worm)	carboxylesterase	0.0472	0.1173	0.1173
Echinococcus granulosus	para nitrobenzyl esterase	0.0472	0.1173	0.0909
Trichomonas vaginalis	spcc417.12 protein, putative	0.0472	0.1173	0.5
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Loa Loa (eye worm)	poly(ADP-ribose) polymerase	0.0304	0.0536	0.0536
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0502	0.1289	0.0558
Echinococcus granulosus	poly ADP ribose polymerase 1	0.0502	0.1289	0.1028
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0472	0.1173	0.0433
Schistosoma mansoni	poly [ADP-ribose] polymerase	0.0424	0.0992	0.0236
Onchocerca volvulus		0.0472	0.1173	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0472	0.1173	0.0433
Brugia malayi	Carboxylesterase family protein	0.0472	0.1173	0.1123
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0447	0.1077	0.103
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0447	0.1077	0.103
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.0397	0.011
Loa Loa (eye worm)	matrixin family protein	0.0178	0.0056	0.0056
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0472	0.1173	0.5
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.0397	0.0347
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0472	0.1173	0.1127
Echinococcus multilocularis	poly (ADP ribose) polymerase 1	0.0502	0.1289	0.1243
Loa Loa (eye worm)	acetylcholinesterase 1	0.2793	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0472	0.1173	0.1127
Echinococcus multilocularis	acetylcholinesterase	0.2793	1	1
Schistosoma mansoni	acetylcholinesterase	0.0472	0.1173	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0424	0.0992	0.5
Trypanosoma brucei	poly(adp-ribose) polymerase	0.0424	0.0992	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0392	0.087	0.0597
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2793	1	1
Echinococcus granulosus	carboxylesterase 5A	0.2793	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0472	0.1173	0.5
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0447	0.1077	0.5
Trypanosoma cruzi	poly(ADP-ribose) polymerase, putative	0.0424	0.0992	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0472	0.1173	0.0909
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0509	0.1315	1
Entamoeba histolytica	poly(ADP-ribose) polymerase, putative	0.0502	0.1289	0.5
Loa Loa (eye worm)	hypothetical protein	0.0472	0.1173	0.1173
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0472	0.1173	0.0433

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibitory activity against TACE	ChEMBL.	10937713
Activity (binding)	NA 0	Inhibitory activity against TACE	ChEMBL.	10937713
IC50 (binding)	= 4600 nM	Phosphodiesterase 4 inhibitory activity measured against guinea pig macrophage homogenate	ChEMBL.	10937713
IC50 (binding)	= 4600 nM	Phosphodiesterase 4 inhibitory activity measured against guinea pig macrophage homogenate	ChEMBL.	10937713
IC50 (functional)	> 10000 nM	In vitro for the inhibition of TNF alpha release by human peripheral blood monocytes (PBMs)	ChEMBL.	10937713
Ki (binding)	= 270 nM	In vitro inhibition of human recombinant Matrix metalloproteinase-2.	ChEMBL.	10937713
Ki (binding)	= 270 nM	In vitro inhibition of human recombinant Matrix metalloproteinase-2.	ChEMBL.	10937713
Ki (binding)	= 3300 nM	In vitro inhibition of human recombinant Matrix metalloproteinase-3.	ChEMBL.	10937713
Ki (binding)	= 3300 nM	In vitro inhibition of human recombinant Matrix metalloproteinase-3.	ChEMBL.	10937713
Ki (binding)	> 10000 nM	In vitro inhibition of human recombinant Matrix metalloproteinase-1.	ChEMBL.	10937713
Ki (binding)	> 10000 nM	In vitro inhibition of human recombinant Matrix metalloproteinase-1.	ChEMBL.	10937713

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: CHEMBL42537
PubChem: 18790155

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 61176