TDR Targets

Basic information

Technical information

TDR Targets ID: 48885
Name: N-hydroxy-4-[methyl-(4-pyridin-4-yloxyphenyl) sulfonylamino]quinoline-3-carboxamide
MW: 450.467 | Formula: C22H18N4O5S
H donors: 2 H acceptors: 6 LogP: 2.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)c1cnc2c(c1N(S(=O)(=O)c1ccc(cc1)Oc1ccncc1)C)cccc2
InChi: 1S/C22H18N4O5S/c1-26(21-18-4-2-3-5-20(18)24-14-19(21)22(27)25-28)32(29,30)17-8-6-15(7-9-17)31-16-10-12-23-13-11-16/h2-14,28H,1H3,(H,25,27)
InChiKey: RAOAFDPXSFVLJD-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

4-[methyl-[4-(4-pyridyloxy)phenyl]sulfonyl-amino]quinoline-3-carbohydroxamic acid
4-[methyl-[4-(4-pyridyloxy)phenyl]sulfonylamino]-3-quinolinecarbohydroxamic acid
N-hydroxy-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonyl-amino]quinoline-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 1 (interstitial collagenase)	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	Starlite/ChEMBL	References
Homo sapiens	ADAM metallopeptidase domain 17	Starlite/ChEMBL	References
Homo sapiens	matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	ADAM17 peptidase (M12 family)	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656
Schistosoma japonicum	ko:K06059 a disintegrin and metalloproteinase domain 17, putative	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	Get druggable targets OG5_132656	All targets in OG5_132656
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132656	All targets in OG5_132656
Echinococcus multilocularis	adam 17 protease	Get druggable targets OG5_132656	All targets in OG5_132656

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 13 (collagenase 3)	471 aa	448 aa	34.1 %
Brugia malayi	Disintegrin family protein	ADAM metallopeptidase domain 17	824 aa	724 aa	27.4 %
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
Brugia malayi	MH2 domain containing protein	0.0123	0.1959	0.4026
Schistosoma mansoni	hypothetical protein	0.0075	0.0845	0.1972
Loa Loa (eye worm)	hypothetical protein	0.017	0.3055	0.244
Mycobacterium ulcerans	hydrolase	0.009	0.1187	0.5
Echinococcus granulosus	geminin	0.0174	0.3159	0.5923
Brugia malayi	Matrixin family protein	0.0074	0.0813	0.1671
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.009	0.1187	0.5
Brugia malayi	Matrixin family protein	0.0178	0.3245	0.6669
Onchocerca volvulus		0.0137	0.2293	0.3651
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.014	0.2353	0.4413
Brugia malayi	bZIP transcription factor family protein	0.0175	0.3166	0.6507
Entamoeba histolytica	hypothetical protein	0.0075	0.0845	0.5
Schistosoma mansoni	hypothetical protein	0.0174	0.3159	0.737
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.1959	0.1247
Entamoeba histolytica	hypothetical protein	0.0075	0.0845	0.5
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0223	0.4286	1
Schistosoma mansoni	hypothetical protein	0.0142	0.2404	0.5609
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0105	0.1548	0.3182
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0845	0.1972
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0074	0.0813	0.1897
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0105	0.1548	0.2902
Echinococcus multilocularis	jun protein	0.0175	0.3166	0.5937
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0268	0.5333	1
Echinococcus multilocularis	adam 17 protease	0.0223	0.4286	0.8036
Brugia malayi	Matrixin family protein	0.0074	0.0813	0.1671
Echinococcus granulosus	adam 17 protease	0.0245	0.4803	0.9006
Brugia malayi	Pax transcription factor protein 2	0.0248	0.4866	1
Schistosoma mansoni	hypothetical protein	0.0174	0.3159	0.737
Brugia malayi	hypothetical protein	0.0137	0.2293	0.4712
Loa Loa (eye worm)	hypothetical protein	0.009	0.1187	0.0407
Brugia malayi	Matrixin family protein	0.0074	0.0813	0.1671
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0175	0.3166	0.5937
Loa Loa (eye worm)	matrixin family protein	0.0178	0.3245	0.2647
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0175	0.3166	0.5937
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0845	0.1584
Entamoeba histolytica	hypothetical protein	0.0075	0.0845	0.5
Onchocerca volvulus	Matrilysin homolog	0.0163	0.2902	0.5154
Echinococcus granulosus	jun protein	0.0175	0.3166	0.5937
Onchocerca volvulus		0.0104	0.153	0.1769
Echinococcus multilocularis	geminin	0.0174	0.3159	0.5923
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0845	0.1584
Loa Loa (eye worm)	pax transcription factor protein 2	0.0248	0.4866	0.4411
Brugia malayi	hypothetical protein	0.0075	0.0845	0.1737
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0105	0.1548	0.3612
Entamoeba histolytica	hypothetical protein	0.0075	0.0845	0.5
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0105	0.1548	0.2902
Schistosoma mansoni	jun-related protein	0.0142	0.2404	0.5609
Schistosoma mansoni	hypothetical protein	0.0104	0.153	0.3569
Onchocerca volvulus		0.0248	0.4866	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.009	0.1187	0.2439
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.014	0.2353	0.4413
Mycobacterium leprae	PROBABLE HYDROLASE	0.009	0.1187	0.5
Loa Loa (eye worm)	matrixin family protein	0.0163	0.2902	0.2274
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0163	0.2902	0.5154
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.005	0.0262	0.0611
Brugia malayi	Matrixin family protein	0.0074	0.0813	0.1671
Brugia malayi	Hemopexin family protein	0.0104	0.153	0.3144
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0268	0.5333	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.1959	0.1247

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.99	Inhibition of MMP1 (unknown origin)	ChEMBL.	17275314
IC50 (binding)	= 1 nM	Inhibitory activity against matrix metalloproteinase 9 (MMP-9).	ChEMBL.	12668018
IC50 (binding)	= 1 nM	Inhibitory activity against matrix metalloproteinase 13 (MMP-13).	ChEMBL.	12668018
IC50 (binding)	= 1 nM	Inhibitory activity against matrix metalloproteinase 9 (MMP-9).	ChEMBL.	12668018
IC50 (binding)	= 1 nM	Inhibitory activity against matrix metalloproteinase 13 (MMP-13).	ChEMBL.	12668018
IC50 (binding)	= 124 nM	Inhibitory activity against TACE.	ChEMBL.	12668018
IC50 (binding)	= 124 nM	Inhibitory activity against TACE.	ChEMBL.	12668018
IC50 (binding)	= 1012 nM	Inhibitory activity against matrix metalloproteinase 1 (MMP-1).	ChEMBL.	12668018
IC50 (binding)	= 1012 nM	Inhibitory activity against matrix metalloproteinase 1 (MMP-1).	ChEMBL.	12668018
Inhibition (functional)	= 42 %	Ex vivo inhibition of cartilage degradation at 100 nM concentration in the bovine articular cartilage explant assay	ChEMBL.	12668018
Inhibition (functional)	= 44 %	In vivo inhibition of cartilage degradation at 50 mpk po bid in the rat sponge-wrapped cartilage implant model	ChEMBL.	12668018
Inhibition (functional)	= 90 %	In vivo inhibition of MMP-13 at 50 mpk po 1 h after dosing in the mouse dialysis tubing implant assay	ChEMBL.	12668018
Inhibition (functional)	= 90 %	In vivo inhibition of MMP-13 at 50 mpk po 1 h after dosing in the mouse dialysis tubing implant assay	ChEMBL.	12668018
log(1/IC50) (binding)	= 5.99	Inhibition of MMP1 (unknown origin)	ChEMBL.	17275314

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: CHEMBL287871
PubChem: 10321516

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 48885