TDR Targets

Basic information

Technical information

TDR Targets ID: 772088
Name: 4-[[3-methoxycarbonyl-4-methyl-5-(phenylmethy l)thiophen-2-yl]amino]-4-oxobutanoic acid
MW: 361.412 | Formula: C18H19NO5S
H donors: 2 H acceptors: 4 LogP: 3.27 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1c(NC(=O)CCC(=O)O)sc(c1C)Cc1ccccc1
InChi: 1S/C18H19NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-7H,8-10H2,1-2H3,(H,19,20)(H,21,22)
InChiKey: SUPDIEWBNGLDPV-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

4-[[3-methoxycarbonyl-4-methyl-5-(phenylmethyl)-2-thienyl]amino]-4-oxo-butanoic acid
4-[[3-methoxycarbonyl-4-methyl-5-(phenylmethyl)-2-thienyl]amino]-4-oxobutanoic acid
4-[[5-(benzyl)-3-carbomethoxy-4-methyl-2-thienyl]amino]-4-keto-butyric acid
4-[[3-methoxycarbonyl-4-methyl-5-(phenylmethyl)thiophen-2-yl]amino]-4-oxo-butanoic acid
STK037629
MLS000714150
Oprea1_025021
Oprea1_445605
BAS 00676179
SMR000274130

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	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)	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
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
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

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 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0035	0.4479	0.4479
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0035	0.4479	0.4479
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0035	0.4479	0.4479
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0035	0.4479	0.4479
Schistosoma mansoni	nuclear hormone receptor	0.0035	0.4479	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0035	0.4479	0.4479
Echinococcus multilocularis	ecdysone induced protein 78C	0.0035	0.4479	0.4479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0035	0.4479	0.4479
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0035	0.4479	0.4479
Brugia malayi	nuclear receptor NHR-88	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0035	0.4479	0.4479
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0035	0.4479	0.4479
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0035	0.4479	0.4479
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0035	0.4479	0.4479
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0035	0.4479	0.4479
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0035	0.4479	0.4479
Echinococcus granulosus	FTZ F1 alpha	0.0035	0.4479	0.4479
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0035	0.4479	0.4479
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0035	0.4479	0.4479
Loa Loa (eye worm)	steroid hormone receptor	0.0035	0.4479	0.4479
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0035	0.4479	0.4479
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0035	0.4479	0.4479
Schistosoma mansoni	thyroid hormone receptor	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0035	0.4479	0.4479
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0035	0.4479	0.4479
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0035	0.4479	0.4479
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0035	0.4479	0.4479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0035	0.4479	0.4479
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0035	0.4479	0.4479
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0035	0.4479	0.4479
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0035	0.4479	0.5
Onchocerca volvulus		0.0035	0.4479	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0035	0.4479	0.4479
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0035	0.4479	0.4479
Brugia malayi	steroid hormone receptor	0.0035	0.4479	0.4479
Onchocerca volvulus	Bile acid receptor homolog	0.0035	0.4479	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0035	0.4479	0.4479
Schistosoma mansoni	retinoic acid receptor RXR	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0035	0.4479	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0035	0.4479	0.4479
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0035	0.4479	0.4479
Schistosoma mansoni	RAR-like nuclear receptor	0.0035	0.4479	0.4479
Schistosoma mansoni	thyroid hormone receptor	0.0035	0.4479	0.4479
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0035	0.4479	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0035	0.4479	0.4479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0035	0.4479	0.4479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0035	0.4479	0.4479
Echinococcus multilocularis	FTZ F1 alpha	0.0035	0.4479	0.4479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0035	0.4479	0.4479
Echinococcus granulosus	ecdysone induced protein 78C	0.0035	0.4479	0.4479
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0035	0.4479	0.4479
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4479	0.4479
Brugia malayi	nuclear hormone receptor	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0035	0.4479	0.4479
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0035	0.4479	0.4479
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0035	0.4479	0.4479
Schistosoma mansoni	coup transcription factor	0.0035	0.4479	0.4479
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0035	0.4479	0.4479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0035	0.4479	0.4479
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0035	0.4479	0.4479
Brugia malayi	ecdysteroid receptor	0.0035	0.4479	0.4479
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0035	0.4479	0.4479

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 1.94 %	Displacement of fluormone PPAR-green from N-terminal His-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay	ChEMBL.	21030263
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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
Potency (functional)	17.7828 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)	19.9526 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	26.6795 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	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
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1311503
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Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 772088