TDR Targets

Basic information

Technical information

TDR Targets ID: 1288553
Name: [2-oxo-2-(phenylmethylcarbamoylamino)ethyl] ( E)-3-(4-methylphenyl)prop-2-enoate
MW: 352.384 | Formula: C20H20N2O4
H donors: 2 H acceptors: 3 LogP: 3.57 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(=O)NCc1ccccc1)COC(=O)/C=C/c1ccc(cc1)C
InChi: 1S/C20H20N2O4/c1-15-7-9-16(10-8-15)11-12-19(24)26-14-18(23)22-20(25)21-13-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H2,21,22,23,25)/b12-11+
InChiKey: PLTPYKKUNJEKIU-VAWYXSNFSA-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

(E)-3-(4-methylphenyl)prop-2-enoic acid [2-oxo-2-[[oxo-(phenylmethylamino)methyl]amino]ethyl] ester
(E)-3-(4-methylphenyl)acrylic acid [2-(benzylcarbamoylamino)-2-keto-ethyl] ester
T5417815

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
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
Loa Loa (eye worm)	hypothetical protein	0.0076	0.092	0.1615
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0286	0.5544	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0452	0.0766
Brugia malayi	beta-lactamase family protein	0.0076	0.092	0.1615
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0452	0.055
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.5544	1
Trypanosoma brucei	hypothetical protein, conserved	0.0076	0.092	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.3597	0.579
Toxoplasma gondii	ABC1 family protein	0.0076	0.092	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0076	0.092	0.0278
Loa Loa (eye worm)	TAR-binding protein	0.027	0.5177	0.9334
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.092	0.1158
Brugia malayi	TAR-binding protein	0.027	0.5177	0.9334
Echinococcus granulosus	tar DNA binding protein	0.027	0.5177	0.6706
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0076	0.092	0.1615
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0452	0.0766
Mycobacterium tuberculosis	Conserved protein	0.0076	0.092	0.0278
Mycobacterium tuberculosis	Conserved protein	0.0076	0.092	0.0278
Mycobacterium tuberculosis	Probable esterase LipL	0.0076	0.092	0.0278
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0286	0.5544	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0443	0.0751
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0076	0.092	0.1158
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.5544	1
Mycobacterium tuberculosis	Probable hydrolase	0.0076	0.092	0.0278
Onchocerca volvulus		0.0076	0.092	0.1618
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.5544	1
Brugia malayi	RNA binding protein	0.027	0.5177	0.9334
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.027	0.5177	0.9334
Schistosoma mansoni	hypothetical protein	0.0385	0.772	1
Schistosoma mansoni	tar DNA-binding protein	0.027	0.5177	0.6694
Onchocerca volvulus	Glucosylceramidase homolog	0.0188	0.3375	0.6075
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Onchocerca volvulus		0.0076	0.092	0.1618
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0029	0.0038
Loa Loa (eye worm)	beta-lactamase	0.0076	0.092	0.1615
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0135	0.2204	1
Leishmania major	hypothetical protein, conserved	0.0076	0.092	0.5
Schistosoma mansoni	tar DNA-binding protein	0.027	0.5177	0.6694
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.5544	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.092	0.1615
Brugia malayi	beta-lactamase family protein	0.0076	0.092	0.1615
Mycobacterium tuberculosis	Probable lipase LipE	0.0076	0.092	0.0278
Echinococcus granulosus	beta LACTamase domain containing family member	0.0076	0.092	0.1192
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.092	0.5
Onchocerca volvulus		0.0286	0.5536	1
Mycobacterium leprae	conserved hypothetical protein	0.0076	0.092	1
Onchocerca volvulus		0.0076	0.092	0.1618
Schistosoma mansoni	tar DNA-binding protein	0.027	0.5177	0.6694
Loa Loa (eye worm)	hypothetical protein	0.0076	0.092	0.1615
Plasmodium vivax	hypothetical protein, conserved	0.0076	0.092	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0076	0.092	0.0278
Onchocerca volvulus		0.0055	0.0443	0.0752
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0076	0.092	0.1682
Echinococcus granulosus	tumor protein p63	0.0375	0.7489	0.9702
Mycobacterium ulcerans	beta-lactamase	0.0076	0.092	0.1682
Echinococcus granulosus	geminin	0.0385	0.772	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Echinococcus multilocularis	geminin	0.0385	0.772	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.092	0.5
Loa Loa (eye worm)	RNA binding protein	0.027	0.5177	0.9334
Mycobacterium tuberculosis	Probable lipase LipD	0.0076	0.092	0.0278
Mycobacterium ulcerans	hypothetical protein	0.0076	0.092	0.1682
Loa Loa (eye worm)	hypothetical protein	0.0076	0.092	0.1615
Schistosoma mansoni	tar DNA-binding protein	0.027	0.5177	0.6694
Mycobacterium ulcerans	esterase/lipase LipP	0.0076	0.092	0.1682
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0452	0.055
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0452	0.055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0452	0.0585
Schistosoma mansoni	cellular tumor antigen P53	0.0055	0.0443	0.0538
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.3597	0.579
Echinococcus multilocularis	tumor protein p63	0.0375	0.7489	0.9701
Mycobacterium ulcerans	lipase LipD	0.0076	0.092	0.1682
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.3375	0.5308
Schistosoma mansoni	hypothetical protein	0.0385	0.772	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.5544	1
Mycobacterium tuberculosis	Conserved protein	0.0076	0.092	0.0278
Brugia malayi	RNA recognition motif domain containing protein	0.027	0.5177	0.9334
Brugia malayi	beta-lactamase	0.0076	0.092	0.1615
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0076	0.092	0.1615
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0452	0.055
Schistosoma mansoni	tar DNA-binding protein	0.027	0.5177	0.6694
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0452	0.055
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.5536	0.9983
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0135	0.2204	0.1653
Loa Loa (eye worm)	hypothetical protein	0.0076	0.092	0.1615
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0076	0.092	0.0278
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.5544	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0452	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0076	0.092	0.1615
Brugia malayi	Pre-SET motif family protein	0.0251	0.4771	0.8599
Echinococcus multilocularis	tar DNA binding protein	0.027	0.5177	0.6694
Mycobacterium leprae	Probable lipase LipE	0.0076	0.092	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.4771	0.8599
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.092	0.1158

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0041 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.4125 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 (functional)	10 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)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1394775

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1288553