TDR Targets

Basic information

Technical information

TDR Targets ID: 1427072
Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5 -yl)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-eno ate
MW: 361.324 | Formula: C17H16FN3O5
H donors: 1 H acceptors: 4 LogP: 1.47 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C)/C=C/c1cccc(c1)F
InChi: 1S/C17H16FN3O5/c1-20-15(19)14(16(24)21(2)17(20)25)12(22)9-26-13(23)7-6-10-4-3-5-11(18)8-10/h3-8H,9,19H2,1-2H3/b7-6+
InChiKey: RZNLHLFPHXEIPX-VOTSOKGWSA-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-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
[2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 3-(3-fluorophenyl)prop-2-enoate
[2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
3-(3-fluorophenyl)prop-2-enoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
(E)-3-(3-fluorophenyl)prop-2-enoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
3-(3-fluorophenyl)acrylic acid [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-2-keto-ethyl] ester
(E)-3-(3-fluorophenyl)acrylic acid [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-2-keto-ethyl] ester
T5411647
ZINC06945665

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0023	0.0164	0.4398
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0028	0.0216	0.581
Loa Loa (eye worm)	RNA binding protein	0.0263	0.2904	0.2894
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0758	0.0745
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0009	0.0009	0.0251
Echinococcus multilocularis	Smad4	0.006	0.0589	0.1989
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0041	0.0372	1
Schistosoma mansoni	Smad4	0.006	0.0589	0.1989
Mycobacterium leprae	Polyketide synthase Pks13	0.0041	0.0372	1
Echinococcus granulosus	Smad4	0.006	0.0589	0.1989
Schistosoma mansoni	tar DNA-binding protein	0.0263	0.2904	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0298	0.0284
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0298	0.0981
Brugia malayi	TAR-binding protein	0.0263	0.2904	0.2894
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0758	0.0745
Echinococcus granulosus	GPCR family 2	0.0035	0.0298	0.0981
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.011	0.1155	0.1143
Schistosoma mansoni	hypothetical protein	0.0035	0.0298	0.0981
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0026	0.0195	0.5254
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.152	0.5211
Brugia malayi	MH2 domain containing protein	0.006	0.0589	0.0576
Brugia malayi	mothers against decapentaplegic homolog 3	0.0027	0.0209	0.0195
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0011	0.0028	0.0765
Mycobacterium ulcerans	polyketide synthase Pks9	0.0018	0.0109	0.2941
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0263	0.2904	0.2894
Brugia malayi	MH1 domain containing protein	0.0033	0.0282	0.0268
Echinococcus granulosus	mothers against decapentaplegic 2	0.0027	0.0209	0.0672
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.006	0.0589	0.1989
Schistosoma mansoni	smad1 5 8 and	0.006	0.0589	0.1989
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0022	0.0155	0.4155
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0029	0.0236	0.6337
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0298	0.0284
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0041	0.0372	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0026	0.0195	0.0181
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.152	0.5211
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0028	0.0216	0.581
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0028	0.0216	0.0202
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.152	0.5211
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0028	0.0216	0.581
Echinococcus granulosus	TGF beta signal transducer SmadC	0.006	0.0589	0.1989
Onchocerca volvulus		0.0048	0.0449	0.1989
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0018	0.0109	0.2941
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0029	0.0236	0.6337
Schistosoma mansoni	smad1 5 8 and	0.006	0.0589	0.1989
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0027	0.0209	0.0672
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0023	0.0164	0.4398
Brugia malayi	MH2 domain containing protein	0.0027	0.0209	0.0195
Loa Loa (eye worm)	MH2 domain-containing protein	0.006	0.0589	0.0576
Echinococcus granulosus	mothers against decapentaplegic 5	0.006	0.0589	0.1989
Schistosoma mansoni	smad	0.0027	0.0209	0.0672
Toxoplasma gondii	type I fatty acid synthase, putative	0.0029	0.0236	1
Brugia malayi	RNA binding protein	0.0263	0.2904	0.2894
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0018	0.0109	0.2941
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0029	0.0236	0.6337
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.152	0.5211
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0142	0.152	0.1508
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0298	0.0981
Schistosoma mansoni	Smad4	0.0027	0.0209	0.0672
Mycobacterium ulcerans	polyketide synthase	0.0029	0.0236	0.6337
Echinococcus granulosus	tar DNA binding protein	0.0263	0.2904	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.006	0.0589	0.0576
Mycobacterium ulcerans	thioesterase TesA	0.0023	0.0164	0.4398
Brugia malayi	MH1 domain containing protein	0.006	0.0589	0.0576
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0142	0.152	0.1508
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0028	0.0216	0.581
Loa Loa (eye worm)	hypothetical protein	0.0046	0.043	0.0417
Schistosoma mansoni	hypothetical protein	0.0164	0.1773	0.6085
Mycobacterium ulcerans	polyketide synthase	0.0028	0.0216	0.581
Schistosoma mansoni	hypothetical protein	0.0035	0.0298	0.0981
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0018	0.0105	0.4117
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0298	0.0981
Loa Loa (eye worm)	Smad1	0.006	0.0589	0.0576
Loa Loa (eye worm)	MH2 domain-containing protein	0.0027	0.0209	0.0195
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0202	0.2202	1
Loa Loa (eye worm)	acyl carrier protein	0.0013	0.0046	0.0032
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.1155	0.1143
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.1155	0.1143
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0298	0.0284
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0027	0.0206	0.5551
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0029	0.0236	0.6337
Schistosoma mansoni	smad1 5 8 and	0.006	0.0589	0.1989
Mycobacterium ulcerans	polyketide synthase Pks13	0.0041	0.0372	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0195	0.0181
Schistosoma mansoni	tar DNA-binding protein	0.0263	0.2904	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0298	0.0981
Brugia malayi	N-terminal motif family protein	0.0202	0.2202	0.2191
Loa Loa (eye worm)	hypothetical protein	0.0202	0.2202	0.2191
Schistosoma mansoni	hypothetical protein	0.0035	0.0298	0.0981
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.006	0.0589	0.1989
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0022	0.0155	0.4155
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0298	0.0981
Schistosoma mansoni	Smad4	0.0027	0.0209	0.0672
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0298	0.0981
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0027	0.0206	0.5551
Echinococcus multilocularis	smad	0.006	0.0589	0.1989
Loa Loa (eye worm)	hypothetical protein	0.011	0.1155	0.1143
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0298	0.0284
Toxoplasma gondii	type I fatty acid synthase, putative	0.002	0.0125	0.5015
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.152	0.5211
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0029	0.0236	0.6337
Brugia malayi	RNA recognition motif domain containing protein	0.0263	0.2904	0.2894
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0027	0.0209	0.0672
Brugia malayi	MH2 domain containing protein	0.006	0.0589	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0282	0.0268
Schistosoma mansoni	tar DNA-binding protein	0.0263	0.2904	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0027	0.0209	0.0195
Echinococcus granulosus	smad	0.006	0.0589	0.1989
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0209	0.0195
Echinococcus multilocularis	tar DNA binding protein	0.0263	0.2904	1
Schistosoma mansoni	tar DNA-binding protein	0.0263	0.2904	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0029	0.0236	0.6337
Schistosoma mansoni	hypothetical protein	0.0075	0.0758	0.2575
Brugia malayi	MH1 domain containing protein	0.0033	0.0282	0.0268
Onchocerca volvulus	Fatty acid synthase homolog	0.005	0.0469	0.2079
Mycobacterium ulcerans	thioesterase	0.0023	0.0164	0.4398
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0063
Echinococcus multilocularis	mothers against decapentaplegic 5	0.006	0.0589	0.1989
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0023	0.0159	0.4267
Echinococcus granulosus	geminin	0.0164	0.1773	0.6085
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0027	0.0209	0.0888
Loa Loa (eye worm)	fatty acid synthase	0.0027	0.0212	0.0198
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0028	0.0216	0.581
Loa Loa (eye worm)	MH2 domain-containing protein	0.0885	1	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.002	0.0127	0.3424
Onchocerca volvulus		0.0026	0.0195	0.0828
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0029	0.0236	0.6337
Brugia malayi	Smad1	0.006	0.0589	0.0576
Echinococcus granulosus	mothers against decapentaplegic 6	0.0027	0.0209	0.0672
Schistosoma mansoni	tar DNA-binding protein	0.0263	0.2904	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0029	0.0236	0.6337
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0028	0.0216	0.581
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0052	0.0498	0.0485
Loa Loa (eye worm)	transcription factor SMAD2	0.0885	1	1
Schistosoma mansoni	hypothetical protein	0.0164	0.1773	0.6085
Loa Loa (eye worm)	nuclear factor I	0.0033	0.0282	0.0268
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0014	0.006	0.2077
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0028	0.0216	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0016	0.008	0.2155
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0022	0.0155	0.4155
Echinococcus multilocularis	geminin	0.0164	0.1773	0.6085
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0028	0.0216	0.581
Brugia malayi	MH1 domain containing protein	0.006	0.0589	0.0576
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0028	0.0216	0.581
Loa Loa (eye worm)	TAR-binding protein	0.0263	0.2904	0.2894
Schistosoma mansoni	smad	0.006	0.0589	0.1989
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.152	0.5211
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.152	0.5211

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4716 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)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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

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: CHEMBL1554518

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 1427072