TDR Targets

Basic information

Technical information

TDR Targets ID: 1824512
Name: propan-2-yl 4-methyl-2-oxo-6-thiophen-3-yl-3, 6-dihydro-1H-pyrimidine-5-carboxylate
MW: 280.343 | Formula: C13H16N2O3S
H donors: 2 H acceptors: 2 LogP: 1.49 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NC(=C(C(N1)c1cscc1)C(=O)OC(C)C)C
InChi: 1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(17)15-11(10)9-4-5-19-6-9/h4-7,11H,1-3H3,(H2,14,15,17)
InChiKey: OADIHGNGEIAUSB-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

isopropyl 4-methyl-2-oxo-6-(3-thienyl)-3,6-dihydro-1H-pyrimidine-5-carboxylate
4-methyl-2-oxo-6-(3-thienyl)-3,6-dihydro-1H-pyrimidine-5-carboxylic acid isopropyl ester
2-keto-4-methyl-6-(3-thienyl)-3,6-dihydro-1H-pyrimidine-5-carboxylic acid isopropyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	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
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase GlpD2	0.0113	0.0678	0.0529
Mycobacterium ulcerans	thiamine biosynthesis oxidoreductase ThiO	0.0113	0.0678	0.0529
Schistosoma mansoni	hypothetical protein	0.0031	0.0059	0.0019
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0113	0.0678	1
Schistosoma mansoni	d-amino acid oxidase	0.1353	1	1
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0113	0.0678	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0157	0.0117
Brugia malayi	MH2 domain containing protein	0.0144	0.0913	0.9555
Echinococcus granulosus	fetal alzheimer antigen falz	0.0045	0.0168	0.063
Brugia malayi	RNA, U transporter 1	0.0079	0.0427	0.4234
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.0113	0.0678	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0085	0.0046
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0523	0.0485
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0034	0.0085	0.0046
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0113	0.0678	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0034	0.0085	0.0225
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0157	0.1832
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0157	1
Brugia malayi	PHD-finger family protein	0.005	0.0203	0.1788
Leishmania major	hypothetical protein, conserved	0.0043	0.0157	0.231
Echinococcus multilocularis	snurportin 1	0.0298	0.2071	1
Brugia malayi	beta-lactamase	0.0043	0.0157	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0085	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0678	0.064
Mycobacterium leprae	Possible thiamine biosynthesis oxidoreductase ThiO	0.0113	0.0678	0.0529
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0157	0.0575
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0368	0.1618
Entamoeba histolytica	anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative	0.0113	0.0678	1
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0113	0.0678	0.6977
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0157	0.1832
Trypanosoma brucei	ISWI complex protein	0.0031	0.0059	0.0304
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0113	0.0678	0.6977
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0157	0.0117
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0085	0.0046
Schistosoma mansoni	zinc finger protein	0.0031	0.0059	0.0019
Onchocerca volvulus	Putative fad oxidoreductase	0.0113	0.0678	1
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0113	0.0678	0.314
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0113	0.0678	0.0529
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0113	0.0678	0.064
Toxoplasma gondii	ABC1 family protein	0.0043	0.0157	0.1832
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0469	0.0431
Trichomonas vaginalis	esterase, putative	0.0043	0.0157	1
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.0113	0.0678	1
Brugia malayi	Bromodomain containing protein	0.0076	0.0404	0.3983
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0157	0.0117
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0368	0.1618
Echinococcus granulosus	zinc finger protein	0.0039	0.0123	0.0411
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0157	1
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.0113	0.0678	1
Leishmania major	hypothetical protein, conserved	0.0113	0.0678	1
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.0113	0.0678	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0678	0.064
Schistosoma mansoni	hypothetical protein	0.0041	0.0139	0.01
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0113	0.0678	0.314
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0157	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0141	0.089	0.0853
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0119	0.0725	0.3372
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0034	0.0085	0.0046
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0113	0.0678	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0523	0.0485
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0113	0.0678	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0523	0.238
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0523	0.238
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0913	0.0877
Brugia malayi	beta-lactamase family protein	0.0043	0.0157	0.1278
Trypanosoma cruzi	ISWI complex protein	0.0031	0.0059	0.0872
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0157	0.0117
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0113	0.0678	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0523	0.238
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0113	0.0678	0.314
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase	0.0113	0.0678	0.0529
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0113	0.0678	0.314
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.1353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0157	0.0117
Brugia malayi	RE18450p	0.0113	0.0678	0.6977
Brugia malayi	beta-lactamase family protein	0.0043	0.0157	0.1278
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0523	0.5288
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0113	0.0678	1
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0113	0.0678	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0157	0.0117
Schistosoma mansoni	hypothetical protein	0.0298	0.2071	0.2039
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0678	0.064
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0085	0.0225
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0113	0.0678	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0157	0.231
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0157	1
Schistosoma mansoni	fad oxidoreductase	0.0113	0.0678	0.064
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0045	0.0168	0.063
Schistosoma mansoni	zinc finger protein	0.0039	0.0123	0.0084
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0113	0.0678	0.064
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.0113	0.0678	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0523	0.0485
Schistosoma mansoni	NAD dehydrogenase	0.0113	0.0678	0.064
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0157	0.1278
Leishmania major	hypothetical protein, conserved	0.0031	0.0059	0.0872
Trypanosoma cruzi	ISWI complex protein	0.0031	0.0059	0.0872
Mycobacterium leprae	Probable cholesterol oxidase precursor ChoD (cholesterol-O2 oxidoreductase)	0.0113	0.0678	0.0529
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.124	0.9152	1
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0113	0.0678	0.064
Mycobacterium tuberculosis	Possible thiamine biosynthesis oxidoreductase ThiO	0.0113	0.0678	0.0579
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0113	0.0678	1
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.1353	1	1
Brugia malayi	Bromodomain containing protein	0.015	0.0954	1
Echinococcus multilocularis	zinc finger protein	0.0039	0.0123	0.0411
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0034	0.0085	0.0225
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0085	0.0225
Leishmania major	hypothetical protein, conserved	0.0113	0.0678	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0157	0.231
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0298	0.2071	0.2039
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0913	0.0877
Schistosoma mansoni	bromodomain containing protein	0.0126	0.0778	0.0741
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 20	0.0113	0.0678	1
Toxoplasma gondii	hypothetical protein	0.0113	0.0678	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0157	0.0575
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.0113	0.0678	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0157	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0405	0.0367
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0045	0.0168	0.0128
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0113	0.0678	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0157	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0157	0.0117
Brugia malayi	cDNA sequence BC016226	0.0113	0.0678	0.6977
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0157	1
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0113	0.0678	1
Loa Loa (eye worm)	bromodomain containing protein	0.0035	0.0095	0.0055
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1917	0.1957
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0113	0.0678	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.044	0.0402
Schistosoma mansoni	fad oxidoreductase	0.0113	0.0678	0.064
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0119	0.0725	0.3372
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0157	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0523	0.238
Loa Loa (eye worm)	PHD-finger family protein	0.0041	0.0139	0.01
Giardia lamblia	Glycerol-3-phosphate dehydrogenase	0.0113	0.0678	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0523	0.0485
Echinococcus granulosus	snurportin 1	0.0298	0.2071	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 1 %	Displacement of [3H]NECA from human Adenosine A3 receptor expressed in HeLa cells at 1 uM after 30 mins	ChEMBL.	26824742
Activity (binding)	= 25 %	Displacement of [3H]ZM241385 from human Adenosine A2A receptor expressed in HeLa cells at 1 uM after 30 mins	ChEMBL.	26824742
Activity (binding)	= 26 %	Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells at 1 uM after 60 mins	ChEMBL.	26824742
Inhibition (binding)	= 5 %	Displacement of [3H]NECA from adenosine A3 receptor in human HeLa cells at 10 uM after 180 mins	ChEMBL.	24900602
Inhibition (binding)	= 25 %	Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cells at 10 uM after 30 mins	ChEMBL.	24900602
Inhibition (binding)	= 26 %	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins	ChEMBL.	24900602
Ki (binding)	= 56.6 nM	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis	ChEMBL.	24900602
Ki (binding)	= 56.7 nM	Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins	ChEMBL.	26824742

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: CHEMBL3091704

Bibliographic References

2 literature references were collected for this gene.

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

Detailed information for compound 1824512