TDR Targets

Basic information

Technical information

TDR Targets ID: 1344976
Name: 5-[(3-methoxycarbonyl-4,5-dimethylthiophen-2- yl)amino]-5-oxopentanoic acid
MW: 299.343 | Formula: C13H17NO5S
H donors: 2 H acceptors: 4 LogP: 2.07 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1c(NC(=O)CCCC(=O)O)sc(c1C)C
InChi: 1S/C13H17NO5S/c1-7-8(2)20-12(11(7)13(18)19-3)14-9(15)5-4-6-10(16)17/h4-6H2,1-3H3,(H,14,15)(H,16,17)
InChiKey: FPIVQEQMIAIMBF-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

5-[(3-methoxycarbonyl-4,5-dimethyl-2-thienyl)amino]-5-oxo-pentanoic acid
5-[(3-methoxycarbonyl-4,5-dimethyl-2-thienyl)amino]-5-oxopentanoic acid
5-[(3-carbomethoxy-4,5-dimethyl-2-thienyl)amino]-5-keto-valeric acid
5-[(3-methoxycarbonyl-4,5-dimethyl-thiophen-2-yl)amino]-5-oxo-pentanoic acid
MLS000113823
SMR000109713
IVK/9084062
Oprea1_174944

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
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 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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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 granulosus	guanine nucleotide binding protein Gs 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
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 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Cathepsin L homolog	0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Loa Loa (eye worm)	ctsf protein	0.0513	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0513	1	1
Toxoplasma gondii	cathepsin CPL	0.0513	1	0.5
Brugia malayi	cathepsin L-like precursor	0.0344	0.5061	0.5061
Brugia malayi	Papain family cysteine protease containing protein	0.0264	0.2757	0.2757
Schistosoma mansoni	cathepsin F (C01 family)	0.0513	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0513	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0264	0.2757	0.2757
Echinococcus granulosus	cathepsin l1	0.0344	0.5061	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Plasmodium vivax	vivapain-3	0.0264	0.2757	0.2757
Echinococcus multilocularis	cysteine protease	0.0513	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0513	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0264	0.2757	0.2757
Plasmodium vivax	vivapain-2	0.0513	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0264	0.2757	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0513	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0344	0.5061	0.5061
Onchocerca volvulus		0.0513	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0344	0.5061	0.5061
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0264	0.2757	0.2757
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0513	1	1
Plasmodium vivax	vivapain-1	0.0264	0.2757	0.2757
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0513	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0513	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0344	0.5061	0.5061
Plasmodium vivax	unspecified product	0.0264	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Onchocerca volvulus		0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0264	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0344	0.5061	0.5061
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0344	0.5061	0.5061
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0344	0.5061	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0513	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0344	0.5061	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0344	0.5061	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Onchocerca volvulus		0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Echinococcus multilocularis	cysteine protease	0.0513	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0264	0.2757	0.2757
Entamoeba histolytica	cysteine protease, putative	0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0513	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0264	0.2757	0.2757
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0513	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0513	1	1
Loa Loa (eye worm)	fibroinase	0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0513	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0264	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Onchocerca volvulus		0.0513	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0513	1	1
Onchocerca volvulus		0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0513	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0513	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Onchocerca volvulus		0.0513	1	1
Leishmania major	cathepsin L-like protease	0.0513	1	0.5
Echinococcus granulosus	cathepsin l1	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0344	0.5061	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Loa Loa (eye worm)	hypothetical protein	0.0344	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0513	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0264	0.2757	0.2757
Trypanosoma cruzi	cruzipain precursor, putative	0.0513	1	1
Loa Loa (eye worm)	hypothetical protein	0.0513	1	1
Onchocerca volvulus		0.0513	1	1
Loa Loa (eye worm)	cysteine protease	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0513	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Plasmodium vivax	vivapain-2	0.0513	1	1
Brugia malayi	Cathepsin L-like precursor	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0513	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0513	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0513	1	1
Loa Loa (eye worm)	hypothetical protein	0.0344	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0513	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0513	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0513	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0513	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
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)	15.8489 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)	= 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

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: CHEMBL1442521

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 1344976