TDR Targets

Basic information

Technical information

TDR Targets ID: 1361855
Name: methyl 2-[[4-(cyclohexyl-methylsulfamoyl)benz oyl]amino]-6-methyl-5,7-dihydro-4H-thieno[5,4 -c]pyridine-3-carboxylate
MW: 505.65 | Formula: C24H31N3O5S2
H donors: 1 H acceptors: 4 LogP: 4.04 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)S(=O)(=O)N(C2CCCCC2)C)sc2c1CCN(C2)C
InChi: 1S/C24H31N3O5S2/c1-26-14-13-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)16-9-11-18(12-10-16)34(30,31)27(2)17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,25,28)
InChiKey: FPRNGUIEOQHBRE-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

methyl 2-[[4-(cyclohexyl-methyl-sulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylate
2-[[[4-(cyclohexyl-methylsulfamoyl)phenyl]-oxomethyl]amino]-6-methyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylic acid methyl ester
2-[[4-(cyclohexyl-methyl-sulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylic acid methyl ester
methyl 2-[[4-(cyclohexyl-methyl-sulfamoyl)phenyl]carbonylamino]-6-methyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylate
EU-0028617
Oprea1_705540
NCGC00139106-01
K408-0009

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.006	0.0649	0.0692
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	animal heme peroxidase	0.0385	0.9389	1
Schistosoma mansoni	cell polarity protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus granulosus	delta-like protein 1	0.0062	0.0707	0.0707
Onchocerca volvulus		0.0385	0.9389	1
Schistosoma mansoni	slit	0.0062	0.0707	0.0753
Echinococcus multilocularis	neurogenic locus protein delta	0.0062	0.0707	0.0707
Brugia malayi	Animal haem peroxidase family protein	0.0385	0.9389	1
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0	0.5
Onchocerca volvulus		0.0062	0.0707	0.008
Onchocerca volvulus	Peroxidasin homolog	0.0385	0.9389	1
Echinococcus granulosus	fibropellin Ia	0.0062	0.0707	0.0707
Onchocerca volvulus	Dual oxidase homolog	0.0385	0.9389	1
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Echinococcus multilocularis	protein jagged 2	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	slit 2 protein	0.0062	0.0707	0.0707
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0624	0.8831
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0115	0.2125	0.2125
Brugia malayi	Animal haem peroxidase family protein	0.0385	0.9389	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0	0.5
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Toxoplasma gondii	EGF family domain-containing protein	0.0062	0.0707	1
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.016	0.3319	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0062	0.0707	0.0753
Brugia malayi	Muscle positioning protein 4	0.0062	0.0707	0.0753
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Brugia malayi	GCC2 and GCC3 family protein	0.0062	0.0707	0.0753
Echinococcus granulosus	neurogenic locus notch protein 4	0.0062	0.0707	0.0707
Loa Loa (eye worm)	animal heme peroxidase	0.0385	0.9389	1
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	neurogenic locus notch protein	0.0062	0.0707	0.0707
Schistosoma mansoni	notch	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus granulosus	protein jagged 1	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Onchocerca volvulus	Peroxidase homolog	0.0385	0.9389	1
Loa Loa (eye worm)	Notch2	0.0062	0.0707	0.0753
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0624	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Echinococcus granulosus	notch	0.0062	0.0707	0.0707
Schistosoma mansoni	notch	0.0062	0.0707	0.0753
Echinococcus multilocularis	neurogenic locus protein delta	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0649	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Onchocerca volvulus	Slit protein homolog	0.0062	0.0707	0.008
Brugia malayi	Animal haem peroxidase family protein	0.0385	0.9389	1
Echinococcus granulosus	slit 2 protein	0.0062	0.0707	0.0707
Loa Loa (eye worm)	animal heme peroxidase	0.0385	0.9389	1
Brugia malayi	Animal haem peroxidase family protein	0.0385	0.9389	1
Onchocerca volvulus		0.0062	0.0707	0.008
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0624	0.0624
Echinococcus multilocularis	neural cadherin	0.0062	0.0707	0.0707
Onchocerca volvulus		0.0062	0.0707	0.008
Loa Loa (eye worm)	blistered cuticle protein 3	0.0385	0.9389	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0624	0.0665
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0624	0.188
Onchocerca volvulus		0.0385	0.9389	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0115	0.2125	0.2125
Onchocerca volvulus	Neurogenic locus notch homolog	0.0062	0.0707	0.008
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0	0.5
Schistosoma mansoni	peroxidasin	0.0385	0.9389	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0649	0.0692
Brugia malayi	Peroxidasin	0.0385	0.9389	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0	0.5
Echinococcus granulosus	neurogenic locus notch protein	0.0062	0.0707	0.0707
Schistosoma mansoni	notch	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0062	0.0707	0.0707
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0637	0.0678
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0624	0.188
Mycobacterium ulcerans	epoxide hydrolase EphA	0.016	0.3319	1
Echinococcus granulosus	peroxidasin	0.0385	0.9389	0.9389
Brugia malayi	Calcium binding EGF domain containing protein	0.0062	0.0707	0.0753
Brugia malayi	hypothetical protein	0.0385	0.9389	1
Onchocerca volvulus		0.0385	0.9389	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0637	0.0678
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0	0.5
Echinococcus granulosus	neurogenic locus protein delta	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Schistosoma mansoni	laminin gamma-3 chain	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0062	0.0707	0.0753
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0	0.5
Onchocerca volvulus	Putative cubilin	0.0062	0.0707	0.008
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0062	0.0707	0.0753
Schistosoma mansoni	peroxidasin	0.0385	0.9389	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0649	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Echinococcus granulosus	neurogenic locus notch protein	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Schistosoma mansoni	hypothetical protein	0.0062	0.0707	0.0753
Schistosoma mansoni	septate junction protein	0.0062	0.0707	0.0753
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	tumor protein p63	0.0408	1	1
Echinococcus granulosus	neural cadherin	0.0062	0.0707	0.0707
Giardia lamblia	High cysteine protein	0.0062	0.0707	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	animal heme peroxidase	0.0385	0.9389	1
Brugia malayi	Animal haem peroxidase family protein	0.0385	0.9389	1
Echinococcus multilocularis	protein jagged 1	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0385	0.9389	1
Echinococcus granulosus	protein jagged 2	0.0062	0.0707	0.0707
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0062	0.0707	0.0707
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0137	0.0146
Echinococcus multilocularis	fibropellin Ia	0.0062	0.0707	0.0707
Loa Loa (eye worm)	notch protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Schistosoma mansoni	lipoxygenase	0.0115	0.2125	0.2263
Brugia malayi	Cadherin domain containing protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	peroxidasin	0.0385	0.9389	0.9389
Brugia malayi	notch-like transmembrane receptor	0.0062	0.0707	0.0753
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0624	0.0624
Brugia malayi	Blistered cuticle protein 3	0.0385	0.9389	1
Schistosoma mansoni	notch	0.0062	0.0707	0.0753
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0624	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0	0.5
Schistosoma mansoni	notch	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Onchocerca volvulus	Peroxidasin homolog	0.0385	0.9389	1
Brugia malayi	EGF-like domain containing protein	0.0062	0.0707	0.0753
Echinococcus multilocularis	notch	0.0062	0.0707	0.0707
Brugia malayi	Cadherin domain containing protein	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Echinococcus granulosus	protein jagged 2	0.0062	0.0707	0.0707
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0624	0.188
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0137	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Echinococcus multilocularis	protein jagged 1	0.0062	0.0707	0.0707
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0707	0.0753
Onchocerca volvulus	Peroxidase homolog	0.0385	0.9389	1
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Onchocerca volvulus		0.0062	0.0707	0.008
Onchocerca volvulus		0.0062	0.0707	0.008
Brugia malayi	Delta serrate ligand family protein	0.0062	0.0707	0.0753
Schistosoma mansoni	notch	0.0062	0.0707	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0385	0.9389	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0137	0.0146
Echinococcus granulosus	protein jagged 1	0.0062	0.0707	0.0707
Schistosoma mansoni	lipoxygenase	0.008	0.1194	0.1272
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0062	0.0707	0.008

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.3981 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1476503

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1361855