TDR Targets

Basic information

Technical information

TDR Targets ID: 1351798
Name: 4-[[2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzot hiolo[3,2-e]pyrimidin-4-yl)sulfanyl]acetyl]am ino]benzoic acid
MW: 413.513 | Formula: C20H19N3O3S2
H donors: 2 H acceptors: 5 LogP: 4.49 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCc2c(C1)sc1c2c(ncn1)SCC(=O)Nc1ccc(cc1)C(=O)O
InChi: 1S/C20H19N3O3S2/c1-11-2-7-14-15(8-11)28-19-17(14)18(21-10-22-19)27-9-16(24)23-13-5-3-12(4-6-13)20(25)26/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)(H,25,26)
InChiKey: GDPIKLAYTKUEOJ-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-[[2-[(7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzoic acid
4-[[2-[(7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)thio]-1-oxoethyl]amino]benzoic acid
4-[[2-[(7-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)thio]acetyl]amino]benzoic acid
4-[2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-yl)sulfanyl]ethanoylamino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	transient receptor potential cation channel, subfamily C, member 4	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	transient receptor potential channel 4	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	Short transient receptor potential channel 5, putative	Get druggable targets OG5_128782	All targets in OG5_128782
Echinococcus granulosus	transient receptor potential ion channel A	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	TRP (transient receptor potential) channel	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128782	All targets in OG5_128782
Echinococcus multilocularis	transient receptor potential gamma protein	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma japonicum	ko:K05328 transient receptor potential cation channel, subfamily C,, putative	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	Short transient receptor potential channel 5, putative	Get druggable targets OG5_128782	All targets in OG5_128782
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128782	All targets in OG5_128782
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma japonicum	Transient receptor potential-gamma protein, putative	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	TRP transient receptor potential channel	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma mansoni	transient receptor potential channel	Get druggable targets OG5_128782	All targets in OG5_128782
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K05328 transient receptor potential cation channel, subfamily C,, putative	Get druggable targets OG5_128782	All targets in OG5_128782
Echinococcus granulosus	transient receptor potential gamma protein	Get druggable targets OG5_128782	All targets in OG5_128782
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	transient receptor potential ion channel A	Get druggable targets OG5_128782	All targets in OG5_128782
Brugia malayi	Transient-receptor-potential like protein	Get druggable targets OG5_128782	All targets in OG5_128782
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	short transient receptor potential channel 6	transient receptor potential cation channel, subfamily C, member 4	890 aa	799 aa	31.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.1383	0.7757	0.8381
Echinococcus multilocularis	protein kinase c iota type	0.0355	0.1455	0.7062
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1612	0.9164	0.9164
Brugia malayi	Trypsin family protein	0.1612	0.9164	1
Echinococcus granulosus	protein kinase c iota type	0.0355	0.1455	0.7062
Onchocerca volvulus		0.0558	0.2699	0.2562
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0189	0.0439	0.2133
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Echinococcus multilocularis	transmembrane protease serine 3	0.0229	0.0688	0.334
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0229	0.0688	0.0713
Brugia malayi	C1-like domain containing protein	0.0304	0.1144	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0688	0.0751
Echinococcus granulosus	tissue type plasminogen activator	0.0392	0.1684	0.8173
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0453	0.2061	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0229	0.0688	0.334
Brugia malayi	protein kinase C II.	0.0453	0.2061	0.2217
Echinococcus granulosus	Mastin	0.0229	0.0688	0.334
Brugia malayi	protein kinase C3,putative	0.0241	0.0759	0.0791
Onchocerca volvulus		0.0441	0.1983	0.1738
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	0.0688	0.0688
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0304	0.1144	0.1212
Onchocerca volvulus		0.0531	0.2537	0.2375
Brugia malayi	Trypsin family protein	0.0229	0.0688	0.0713
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0441	0.1983	0.2164
Onchocerca volvulus		0.0392	0.1684	0.1393
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0558	0.2699	0.2946
Plasmodium falciparum	cysteine repeat modular protein 1	0.0392	0.1684	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Onchocerca volvulus		0.0531	0.2537	0.2375
Loa Loa (eye worm)	trypsin family protein	0.0229	0.0688	0.0751
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0229	0.0688	0.334
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0251	0.0818	0.0893
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0453	0.2061	0.2249
Loa Loa (eye worm)	hypothetical protein	0.0301	0.1124	0.1227
Toxoplasma gondii	kringle domain-containing protein	0.0392	0.1684	1
Loa Loa (eye worm)	hypothetical protein	0.0441	0.1983	0.2164
Onchocerca volvulus		0.0229	0.0688	0.0247
Onchocerca volvulus		0.0229	0.0688	0.0247
Onchocerca volvulus		0.0229	0.0688	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0441	0.1983	0.2164
Mycobacterium ulcerans	hypothetical protein	0.0229	0.0688	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0422	0.1868	0.1868
Loa Loa (eye worm)	hypothetical protein	0.0392	0.1684	0.1838
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0229	0.0688	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0558	0.2699	0.2946
Brugia malayi	SEA domain containing protein	0.0531	0.2537	0.2739
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Brugia malayi	Protein kinase c protein 2	0.0308	0.1172	0.1243
Echinococcus granulosus	transmembrane protease serine 3	0.0229	0.0688	0.334
Trypanosoma brucei	metacaspase MCA2	0.0317	0.1223	1
Trichomonas vaginalis	AGC family protein kinase	0.0123	0.0037	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Echinococcus multilocularis	protein kinase c epsilon type	0.0453	0.2061	1
Brugia malayi	Protein kinase domain containing protein	0.0392	0.1684	0.1804
Echinococcus multilocularis	RNA directed DNA polymerase	0.0189	0.0439	0.2133
Entamoeba histolytica	PH domain containing protein kinase, putative	0.023	0.0693	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0392	0.1684	1
Onchocerca volvulus		0.1612	0.9164	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0688	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0118	0.0128
Schistosoma mansoni	serine/threonine protein kinase	0.0453	0.2061	0.2061
Trypanosoma brucei	metacaspase 5, putative	0.0317	0.1223	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0224	0.0652	0.3166
Echinococcus multilocularis	Mastin	0.0229	0.0688	0.334
Trypanosoma cruzi	hypothetical protein, conserved	0.0392	0.1684	1
Brugia malayi	hypothetical protein	0.0229	0.0688	0.0713
Echinococcus multilocularis	enteropeptidase	0.0229	0.0688	0.334
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0688	0.0751
Echinococcus multilocularis	glycoprotein Antigen 5	0.0229	0.0688	0.334
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0229	0.0688	0.334
Echinococcus granulosus	protein kinase C gamma type	0.0316	0.1217	0.5905
Schistosoma mansoni	hypothetical protein	0.0531	0.2537	0.2537
Schistosoma mansoni	hypothetical protein	0.0392	0.1684	0.1684
Loa Loa (eye worm)	hypothetical protein	0.0189	0.0439	0.048
Loa Loa (eye worm)	DOMON domain-containing protein	0.0531	0.2537	0.2769
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Trypanosoma brucei	metacaspase MCA3	0.0317	0.1223	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0198	0.0493	0.0538
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0229	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0194	0.0473	0.0516
Brugia malayi	Muscle positioning protein 4	0.0558	0.2699	0.2917
Brugia malayi	Trypsin family protein	0.0229	0.0688	0.0713
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0229	0.0688	0.334
Brugia malayi	Kringle domain containing protein	0.0392	0.1684	0.1804
Schistosoma mansoni	hypothetical protein	0.0229	0.0688	0.0688
Schistosoma mansoni	atypical protein kinase C	0.0364	0.1514	0.1514
Onchocerca volvulus		0.0531	0.2537	0.2375
Echinococcus multilocularis	serine threonine protein kinase	0.0316	0.1217	0.5905
Onchocerca volvulus		0.0307	0.1164	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0688	0.0751
Onchocerca volvulus		0.0531	0.2537	0.2375
Echinococcus granulosus	enteropeptidase	0.0229	0.0688	0.334
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Schistosoma mansoni	protein kinase C mu	0.0304	0.1144	0.1144
Onchocerca volvulus		0.0229	0.0688	0.0247
Brugia malayi	CUB domain containing protein	0.0136	0.0118	0.0088
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Echinococcus granulosus	glycoprotein Antigen 5	0.0229	0.0688	0.334
Loa Loa (eye worm)	hypothetical protein	0.0194	0.0473	0.0516
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0123	0.0037	0.0041
Schistosoma mansoni	hypothetical protein	0.0229	0.0688	0.0688
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0202	0.0521	0.0568
Onchocerca volvulus		0.0229	0.0688	0.0247
Loa Loa (eye worm)	hypothetical protein	0.1612	0.9164	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0422	0.1868	0.9063
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0531	0.2537	0.2769
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0304	0.1144	0.1248
Leishmania major	hypothetical protein, conserved	0.0392	0.1684	1
Loa Loa (eye worm)	hypothetical protein	0.1612	0.9164	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0337	0.1348	0.6543
Echinococcus multilocularis	tissue type plasminogen activator	0.0392	0.1684	0.8173
Loa Loa (eye worm)	hypothetical protein	0.0307	0.1164	0.1271
Loa Loa (eye worm)	TK/ROR protein kinase	0.0392	0.1684	0.1838
Schistosoma mansoni	serine/threonine protein kinase	0.0422	0.1868	0.1868
Loa Loa (eye worm)	hypothetical protein	0.0547	0.2634	0.2875
Onchocerca volvulus		0.0301	0.1124	0.0749
Brugia malayi	Trypsin family protein	0.0229	0.0688	0.0713
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0273	0.0958	0.0958
Echinococcus granulosus	RNA directed DNA polymerase	0.0189	0.0439	0.2133
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0688	0.0751
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Schistosoma mansoni	cercarial elastase (S01 family)	0.0229	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0295	0.109	0.119
Echinococcus granulosus	Protein kinase C brain isozyme	0.0422	0.1868	0.9063
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	0.0688	0.0688
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0229	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0248	0.0271

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	6.6827 uM	PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	59.7279 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

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: CHEMBL1462018

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 1351798