TDR Targets

Basic information

Technical information

TDR Targets ID: 1233738
Name: 2-[[1-(2-diethylaminoethyl)-2-oxo-6,7-dihydro -5H-cyclopenta[e]pyrimidin-4-yl]sulfanyl]-N-( 6-methyl-1,3-benzothiazol-2-yl)acetamide
MW: 471.639 | Formula: C23H29N5O2S2
H donors: 1 H acceptors: 3 LogP: 3.9 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCn1c(=O)nc(c2c1CCC2)SCC(=O)Nc1nc2c(s1)cc(cc2)C)CC
InChi: 1S/C23H29N5O2S2/c1-4-27(5-2)11-12-28-18-8-6-7-16(18)21(26-23(28)30)31-14-20(29)25-22-24-17-10-9-15(3)13-19(17)32-22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,24,25,29)
InChiKey: JHIUXPLZLVCODS-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

2-[[1-(2-diethylaminoethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]thio]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
2-[[1-(2-diethylaminoethyl)-2-keto-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]thio]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
2-[[1-(2-diethylaminoethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[e]pyrimidin-4-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0056	0.1067	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0168	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2939	0.2939
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0168	1	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	blistered cuticle protein 3	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	prolyl oligopeptidase	0.0168	1	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Brugia malayi	prolyl oligopeptidase family protein	0.0056	0.1067	0.1067
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Echinococcus granulosus	peroxidasin	0.008	0.2939	0.2096
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0056	0.1067	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0056	0.1067	0.5
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0056	0.1067	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2939	0.2939
Brugia malayi	hypothetical protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Schistosoma mansoni	peroxidasin	0.008	0.2939	0.2096
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0056	0.1067	0.5
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0168	1	1
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2939	0.2939
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2939	0.2939
Echinococcus multilocularis	peroxidasin	0.008	0.2939	0.2096
Brugia malayi	Peroxidasin	0.008	0.2939	0.2939
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2939	0.2939
Brugia malayi	Blistered cuticle protein 3	0.008	0.2939	0.2939
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0168	1	1
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0056	0.1067	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.2939	0.2939
Schistosoma mansoni	peroxidasin	0.008	0.2939	0.2096
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2939	0.2939

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.4654 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	0.6573 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1317772

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1233738