TDR Targets

Basic information

Technical information

TDR Targets ID: 1358590
Name: 1-[(2-methylphenyl)methyl]-3-[[4-(4-methylpip eridine-1-carbonyl)cyclohexyl]methyl]thieno[2 ,3-e]pyrimidine-2,4-dione
MW: 493.661 | Formula: C28H35N3O3S
H donors: 0 H acceptors: 3 LogP: 4.89 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCN(CC1)C(=O)C1CCC(CC1)Cn1c(=O)c2sccc2n(c1=O)Cc1ccccc1C
InChi: 1S/C28H35N3O3S/c1-19-11-14-29(15-12-19)26(32)22-9-7-21(8-10-22)17-31-27(33)25-24(13-16-35-25)30(28(31)34)18-23-6-4-3-5-20(23)2/h3-6,13,16,19,21-22H,7-12,14-15,17-18H2,1-2H3
InChiKey: XJJKPRWZMAFMGN-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

1-[(2-methylphenyl)methyl]-3-[[4-[(4-methyl-1-piperidinyl)-oxomethyl]cyclohexyl]methyl]thieno[2,3-e]pyrimidine-2,4-dione
1-(2-methylbenzyl)-3-[[4-(4-methylpiperidine-1-carbonyl)cyclohexyl]methyl]thieno[2,3-e]pyrimidine-2,4-quinone
1-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperidin-1-yl)carbonylcyclohexyl]methyl]thieno[2,3-e]pyrimidine-2,4-dione
G346-0487
NCGC00130367-01

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
Homo sapiens	ataxin 2	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
Trypanosoma cruzi	ion transport protein, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Loa Loa (eye worm)	uncoordinated protein 58	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0054	0.0099	0.655
Leishmania major	calcium/potassium channel (CAKC), putative	0.0054	0.0099	0.5
Plasmodium vivax	potassium channel, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0054	0.0099	0.655
Plasmodium vivax	potassium channel, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0054	0.0099	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.006	0.0147	0.0147
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Leishmania major	ion transport protein-like protein	0.0054	0.0099	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0054	0.0099	0.0099
Schistosoma mansoni	hypothetical protein	0.0054	0.0099	0.0099
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0147	0.0147
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0054	0.0099	0.655
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0054	0.0099	0.655
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0054	0.0099	0.0099
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0054	0.0099	0.5
Brugia malayi	hypothetical protein	0.0054	0.0099	0.655
Onchocerca volvulus		0.006	0.0147	1
Loa Loa (eye worm)	hypothetical protein	0.0551	0.4042	0.4042
Leishmania major	hypothetical protein, conserved	0.0054	0.0099	0.5
Brugia malayi	hypothetical protein	0.0054	0.0099	0.655
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0054	0.0099	0.5
Plasmodium falciparum	potassium channel	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0054	0.0099	0.655
Leishmania major	potassium channel subunit-like protein	0.0054	0.0099	0.5
Echinococcus multilocularis	small conductance calcium activated potassium	0.1304	1	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Mycobacterium ulcerans	transmembrane cation transporter	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.006	0.0151	0.0151
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0054	0.0099	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Trypanosoma cruzi	ion transport protein, putative	0.0054	0.0099	0.5
Toxoplasma gondii	ion channel protein	0.0054	0.0099	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0054	0.0099	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.033	0.2285	0.2285
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0054	0.0099	0.655
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Leishmania major	hypothetical protein, conserved	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	TWK-7 protein	0.0054	0.0099	0.0099
Echinococcus granulosus	tumor protein p63	0.0408	0.2906	0.2835
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0151	0.0151
Schistosoma mansoni	twik family of potassium channels-related	0.0054	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0151	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Toxoplasma gondii	ion channel protein	0.0054	0.0099	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0151	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.2596	0.2596
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0054	0.0099	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0054	0.0099	0.655
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Schistosoma mansoni	calcium-activated potassium channel	0.1304	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Echinococcus multilocularis	tumor protein p63	0.0408	0.2906	0.2835
Schistosoma mansoni	hypothetical protein	0.1304	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0054	0.0099	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.1304	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0054	0.0099	0.655
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Trypanosoma cruzi	hypothetical protein, conserved	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0054	0.0099	0.655
Giardia lamblia	Hypothetical protein	0.0054	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0099	0.0099
Plasmodium falciparum	potassium channel	0.0054	0.0099	0.5
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0054	0.0099	0.5
Mycobacterium ulcerans	ion transport protein	0.0054	0.0099	0.5
Loa Loa (eye worm)	TWK-28 protein	0.0054	0.0099	0.0099
Schistosoma mansoni	calcium-activated potassium channel	0.0881	0.6653	0.6653
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0054	0.0099	0.655

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 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)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	79.4328 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

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: CHEMBL1479545

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1358590