TDR Targets

Basic information

Technical information

TDR Targets ID: 316312
Name: 4-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl) thiophene-2-carboxamide
MW: 346.444 | Formula: C18H22N2O3S
H donors: 1 H acceptors: 1 LogP: 2.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1csc(c1)C(=O)NCCN1CCOCC1
InChi: 1S/C18H22N2O3S/c1-22-16-4-2-14(3-5-16)15-12-17(24-13-15)18(21)19-6-7-20-8-10-23-11-9-20/h2-5,12-13H,6-11H2,1H3,(H,19,21)
InChiKey: VWGKXDUPRHRCAO-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-(4-methoxyphenyl)-N-(2-morpholinoethyl)thiophene-2-carboxamide
4-(4-methoxyphenyl)-N-(2-morpholinoethyl)-2-thiophenecarboxamide
Peakdale1_000543

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 12 (macrophage elastase)	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 12 (macrophage elastase)	470 aa	467 aa	32.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0147	0.139	0.1117
Schistosoma mansoni	laminin gamma-3 chain	0.0147	0.139	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Echinococcus granulosus	neurogenic locus notch protein	0.0147	0.139	0.1117
Schistosoma mansoni	peroxidasin	0.0454	0.7916	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0147	0.139	0.1117
Onchocerca volvulus		0.0454	0.7916	1
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0147	0.139	0.1117
Echinococcus multilocularis	fibropellin Ia	0.0147	0.139	0.1117
Echinococcus multilocularis	slit 2 protein	0.0147	0.139	0.1117
Schistosoma mansoni	cell polarity protein	0.0147	0.139	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0182	0.213	1
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Loa Loa (eye worm)	hypothetical protein	0.0284	0.4304	0.3634
Loa Loa (eye worm)	animal heme peroxidase	0.0454	0.7916	0.814
Schistosoma mansoni	septate junction protein	0.0147	0.139	0.1311
Schistosoma mansoni	notch	0.0147	0.139	0.1311
Brugia malayi	Animal haem peroxidase family protein	0.0454	0.7916	0.7579
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Schistosoma mansoni	notch	0.0147	0.139	0.1311
Onchocerca volvulus	Peroxidase homolog	0.0454	0.7916	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0109	0.0593	0.1084
Echinococcus multilocularis	neural cadherin	0.0147	0.139	0.1117
Echinococcus multilocularis	protein jagged 2	0.0147	0.139	0.1117
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0284	0.4304	0.519
Loa Loa (eye worm)	blistered cuticle protein 3	0.0454	0.7916	0.814
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0154	0.1537	1
Echinococcus granulosus	protein jagged 1	0.0147	0.139	0.1117
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0109	0.0593	0.1084
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0284	0.4304	0.3384
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0154	0.1537	0.5
Echinococcus granulosus	protein jagged 2	0.0147	0.139	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0182	0.213	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0454	0.7916	1
Echinococcus granulosus	neurogenic locus protein delta	0.0147	0.139	0.1117
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.01	0.0406	1
Brugia malayi	Animal haem peroxidase family protein	0.0454	0.7916	0.7579
Echinococcus granulosus	delta-like protein 1	0.0147	0.139	0.1117
Toxoplasma gondii	EGF family domain-containing protein	0.0147	0.139	0.5
Echinococcus granulosus	protein jagged 1	0.0147	0.139	0.1117
Onchocerca volvulus		0.0454	0.7916	1
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0182	0.213	1
Schistosoma mansoni	notch	0.0147	0.139	0.1311
Brugia malayi	Animal haem peroxidase family protein	0.0454	0.7916	0.7579
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0147	0.139	0.1311
Giardia lamblia	High cysteine protein	0.0147	0.139	0.5
Loa Loa (eye worm)	hypothetical protein	0.0524	0.9407	1
Echinococcus multilocularis	notch	0.0147	0.139	0.1117
Schistosoma mansoni	notch	0.0147	0.139	0.1311
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Loa Loa (eye worm)	animal heme peroxidase	0.0454	0.7916	0.814
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0552	1	1
Onchocerca volvulus	Dual oxidase homolog	0.0454	0.7916	1
Loa Loa (eye worm)	hypothetical protein	0.0452	0.787	0.8083
Echinococcus multilocularis	protein jagged 1	0.0147	0.139	0.1117
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.01	0.0406	0.0102
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Echinococcus multilocularis	peroxidasin	0.0454	0.7916	0.7849
Echinococcus granulosus	protein jagged 2	0.0147	0.139	0.1117
Onchocerca volvulus	Peroxidasin homolog	0.0454	0.7916	1
Echinococcus granulosus	peroxidasin	0.0454	0.7916	0.7849
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Schistosoma mansoni	slit	0.0147	0.139	0.1311
Schistosoma mansoni	notch	0.0147	0.139	0.1311
Echinococcus granulosus	fibropellin Ia	0.0147	0.139	0.1117
Brugia malayi	Peroxidasin	0.0454	0.7916	0.7579
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.01	0.0406	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Brugia malayi	Animal haem peroxidase family protein	0.0454	0.7916	0.7579
Brugia malayi	Blistered cuticle protein 3	0.0454	0.7916	0.7579
Onchocerca volvulus	Peroxidase homolog	0.0454	0.7916	1
Loa Loa (eye worm)	animal heme peroxidase	0.0454	0.7916	0.814
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.01	0.0406	1
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Echinococcus multilocularis	neurogenic locus protein delta	0.0147	0.139	0.1117
Echinococcus multilocularis	neurogenic locus protein delta	0.0147	0.139	0.1117
Echinococcus granulosus	notch	0.0147	0.139	0.1117
Echinococcus granulosus	slit 2 protein	0.0147	0.139	0.1117
Schistosoma mansoni	peroxidasin	0.0454	0.7916	1
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.01	0.0406	1
Brugia malayi	Animal haem peroxidase family protein	0.0454	0.7916	0.7579
Schistosoma mansoni	hypothetical protein	0.0147	0.139	0.1311
Echinococcus multilocularis	protein jagged 1	0.0147	0.139	0.1117
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.01	0.0406	1
Schistosoma mansoni	notch	0.0147	0.139	0.1311
Echinococcus multilocularis	neurogenic locus notch protein	0.0147	0.139	0.1117
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0552	1	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.01	0.0406	1
Brugia malayi	hypothetical protein	0.0454	0.7916	0.7579
Echinococcus granulosus	neural cadherin	0.0147	0.139	0.1117
Onchocerca volvulus	Peroxidasin homolog	0.0454	0.7916	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0147	0.139	0.1117
Trichomonas vaginalis	conserved hypothetical protein	0.0182	0.213	1
Loa Loa (eye worm)	hypothetical protein	0.0454	0.7916	0.814
Loa Loa (eye worm)	animal heme peroxidase	0.0454	0.7916	0.814
Echinococcus granulosus	neurogenic locus notch protein	0.0147	0.139	0.1117
Onchocerca volvulus		0.0454	0.7916	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.23 uM	Inhibition of Matrix metalloproteinase-12 in pressence of 5 nM acetohydroximate	ChEMBL.	16002291
IC50 (binding)	= 0.23 uM	Inhibition of Matrix metalloproteinase-12 in pressence of 5 nM acetohydroximate	ChEMBL.	16002291
IC50 (binding)	= 13 uM	Inhibition of Matrix metalloproteinase-12	ChEMBL.	16002291
IC50 (binding)	= 13 uM	Inhibition of Matrix metalloproteinase-12	ChEMBL.	16002291
IC50 (binding)	= 24 uM	Inhibition of Matrix metalloproteinase-13	ChEMBL.	16002291
IC50 (binding)	= 24 uM	Inhibition of Matrix metalloproteinase-13	ChEMBL.	16002291
IC50 (binding)	= 25 uM	Inhibition of Matrix metalloproteinase-8	ChEMBL.	16002291
IC50 (binding)	= 25 uM	Inhibition of Matrix metalloproteinase-8	ChEMBL.	16002291
IC50 (binding)	= 26 uM	Inhibition of Matrix metalloproteinase-2	ChEMBL.	16002291
IC50 (binding)	= 26 uM	Inhibition of Matrix metalloproteinase-2	ChEMBL.	16002291
IC50 (binding)	> 101 uM	Inhibition of Matrix metalloproteinase-1	ChEMBL.	16002291
IC50 (binding)	> 101 uM	Inhibition of Matrix metalloproteinase-3	ChEMBL.	16002291
IC50 (binding)	> 101 uM	Inhibition of Matrix metalloproteinase-9	ChEMBL.	16002291
IC50 (binding)	> 101 uM	Inhibition of Matrix metalloproteinase-1	ChEMBL.	16002291
IC50 (binding)	> 101 uM	Inhibition of Matrix metalloproteinase-3	ChEMBL.	16002291
IC50 (binding)	> 101 uM	Inhibition of Matrix metalloproteinase-9	ChEMBL.	16002291

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: CHEMBL181682
PubChem: 3649035

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 316312