TDR Targets

Basic information

Technical information

TDR Targets ID: 1378324
Name: N-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzo thiolo[3,2-e]pyrimidin-4-amine
MW: 309.429 | Formula: C18H19N3S
H donors: 1 H acceptors: 2 LogP: 5.46 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccc(cc1)Nc1ncnc2c1c1CCCCc1s2
InChi: 1S/C18H19N3S/c1-2-12-7-9-13(10-8-12)21-17-16-14-5-3-4-6-15(14)22-18(16)20-11-19-17/h7-11H,2-6H2,1H3,(H,19,20,21)
InChiKey: JKAULHONFWFBJL-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

N-(4-ethylphenyl)-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-amine
(4-ethylphenyl)-(5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)amine
NCGC00134285-01
ZINC01291043
G786-0974
Oprea1_459068

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	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	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	TAR-binding 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
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
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
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding 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
Schistosoma japonicum	TAR DNA-binding protein 43, putative	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
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
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
Brugia malayi	RNA recognition motif domain containing 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
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
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0026	0.0026
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 6	0.0344	0.1613	0.1613
Toxoplasma gondii	histone deacetylase SIR2-like	0.0344	0.1613	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0233	0.0233
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.0344	0.1613	0.3521
Schistosoma mansoni	gabp alpha	0.0071	0.0205	0.0205
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.197	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0049	0.0049
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.197	1	1
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.091	0.4532	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0344	0.1613	0.1591
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0344	0.1613	0.3521
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0026	0.0026
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0071	0.0205	0.0205
Plasmodium vivax	NAD-dependent deacetylase, putative	0.0344	0.1613	1
Echinococcus granulosus	tumor protein p63	0.0359	0.1692	0.1692
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.007	0.007
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.091	0.4532	1
Toxoplasma gondii	histone deacetylase SIR2	0.0344	0.1613	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0233	0.0233
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0344	0.1613	0.3488
Loa Loa (eye worm)	transcriptional regulator	0.0344	0.1613	0.1613
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.091	0.4532	0.4518
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.007	0.007
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0049	0.0049
Brugia malayi	Ets-domain containing protein	0.0071	0.0205	0.0205
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0924	0.4601	0.4601
Giardia lamblia	Hypothetical protein	0.091	0.4532	0.3481
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0049	0.0049
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.197	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.091	0.4532	0.4518
Echinococcus granulosus	chromatin regulatory protein sir2	0.091	0.4532	0.4532
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0026	0.0026
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.0344	0.1613	1
Plasmodium vivax	hypothetical protein, conserved	0.0344	0.1613	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0026	0.0026
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.0344	0.1613	0.5
Loa Loa (eye worm)	hypothetical protein	0.197	1	1
Brugia malayi	Fli-1 protein	0.0216	0.0952	0.0952
Echinococcus multilocularis	chromatin regulatory protein sir2	0.091	0.4532	0.4532
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0233	0.0233
Brugia malayi	transcriptional regulator, Sir2 family protein	0.091	0.4532	0.4532
Schistosoma mansoni	chromatin regulatory protein sir2	0.091	0.4532	0.4532
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0233	0.0233
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0233	0.0233
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.007	0.007
Echinococcus multilocularis	geminin	0.0171	0.072	0.072
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.091	0.4532	0.4532
Loa Loa (eye worm)	hypothetical protein	0.1626	0.8225	0.8225
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0109	0.0109
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 7	0.0344	0.1613	0.1613
Onchocerca volvulus		0.0053	0.0109	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.035	0.035
Brugia malayi	beta-lactamase	0.0036	0.0026	0.0026
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.4136	0.4136
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0026	0.0026
Mycobacterium ulcerans	NAD-dependent deacetylase	0.0344	0.1613	1
Loa Loa (eye worm)	transcriptional regulator	0.0344	0.1613	0.1613
Echinococcus multilocularis	GA binding protein alpha chain	0.0071	0.0205	0.0205
Entamoeba histolytica	NAD-dependent deacetylase 1, putative	0.0344	0.1613	0.3488
Loa Loa (eye worm)	sirtuin 4	0.0344	0.1613	0.1613
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.007	0.007
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0233	0.0233
Echinococcus granulosus	NAD dependent deacetylase sirtuin 6	0.0344	0.1613	0.1613
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0026	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.4136	0.4136
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.197	1	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0344	0.1613	0.1613
Trypanosoma brucei	SIR2-like protein 4, putative	0.0344	0.1613	0.3521
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.091	0.4532	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.197	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0344	0.1613	0.3488
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.091	0.4532	0.4532
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0344	0.1613	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0188	0.0188
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0344	0.1613	0.3521
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.1039	0.6386
Loa Loa (eye worm)	transcriptional regulator	0.091	0.4532	0.4532
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.035	0.035
Schistosoma mansoni	hypothetical protein	0.0068	0.0188	0.0188
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.0344	0.1613	0.3521
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.007	0.007
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.035	0.035
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Brugia malayi	hypothetical protein	0.0041	0.0049	0.0049
Mycobacterium ulcerans	Sir2-like regulatory protein	0.0344	0.1613	1
Leishmania major	sir2-family protein-like protein	0.0344	0.1613	0.3521
Brugia malayi	Ets-domain containing protein	0.0071	0.0205	0.0205
Brugia malayi	RNA binding protein	0.0076	0.0233	0.0233
Schistosoma mansoni	hypothetical protein	0.0171	0.072	0.072
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Echinococcus granulosus	NAD dependent deacetylase sirtuin 7	0.0344	0.1613	0.1613
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.007	0.007
Schistosoma mansoni	chromatin regulatory protein sir2	0.091	0.4532	0.4532
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0344	0.1613	0.1591
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0026	0.5
Schistosoma mansoni	ets-related	0.0216	0.0952	0.0952
Schistosoma mansoni	chromatin regulatory protein sir2	0.197	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Loa Loa (eye worm)	fli-1 protein	0.0216	0.0952	0.0952
Schistosoma mansoni	chromatin regulatory protein sir2	0.0344	0.1613	0.1613
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0233	0.0233
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0344	0.1613	0.1591
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0026	0.0026
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0344	0.1613	0.1613
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0233	0.0233
Plasmodium falciparum	transcriptional regulatory protein sir2b	0.0344	0.1613	0.5
Echinococcus multilocularis	tumor protein p63	0.0359	0.1692	0.1692
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0152	0.0152
Brugia malayi	beta-lactamase family protein	0.0036	0.0026	0.0026
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0188	0.0188
Schistosoma mansoni	chromatin regulatory protein sir2	0.091	0.4532	0.4532
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0099	0.035	0.035
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0026	0.0026
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0233	0.0233
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.4136	0.4136
Schistosoma mansoni	hypothetical protein	0.0171	0.072	0.072
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.197	1	1
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.091	0.4532	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0233	0.0233
Brugia malayi	TAR-binding protein	0.0076	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Schistosoma mansoni	chromatin regulatory protein sir2	0.0344	0.1613	0.1613
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.007	0.007
Echinococcus granulosus	GA binding protein alpha chain	0.0071	0.0205	0.0205
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.007	0.007
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0233	0.0233
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0049	0.0049
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.197	1	1
Leishmania major	silent information regulator 2, putative	0.091	0.4532	1
Echinococcus granulosus	geminin	0.0171	0.072	0.072
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.091	0.4532	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0344	0.1613	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0109	0.0109
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.007	0.007
Brugia malayi	beta-lactamase family protein	0.0036	0.0026	0.0026
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0344	0.1613	0.1613

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1514164

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 1378324