Detailed information for compound 1456316
Basic information
Technical information
- TDR Targets ID: 1456316
- Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulf anylmethyl)-1-benzofuran-2-carboxylate
- MW: 329.37 | Formula: C17H15NO4S
-
H donors: 1
H acceptors: 2
LogP: 3.49
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CSCc1c(oc2c1cccc2)C(=O)OCC(=O)c1ccc[nH]1
- InChi: 1S/C17H15NO4S/c1-23-10-12-11-5-2-3-7-15(11)22-16(12)17(20)21-9-14(19)13-6-4-8-18-13/h2-8,18H,9-10H2,1H3
- InChiKey: JTJAURPSXJAMPG-UHFFFAOYSA-N
Network
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Synonyms
- [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfanylmethyl)benzofuran-2-carboxylate
- 3-[(methylthio)methyl]-2-benzofurancarboxylic acid [2-oxo-2-(1H-pyrrol-2-yl)ethyl] ester
- 3-[(methylthio)methyl]benzofuran-2-carboxylic acid [2-keto-2-(1H-pyrrol-2-yl)ethyl] ester
- T5374713
- ZINC06651163
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | phosphofructokinase | 0.0109 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 0.358 | 0.358 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Giardia lamblia | Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit | 0.003 | 0.0722 | 1 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Trypanosoma cruzi | ATP-dependent 6-phosphofructokinase, glycosomal | 0.0109 | 1 | 1 |
| Mycobacterium tuberculosis | Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) | 0.0109 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 0.358 | 0.358 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.3716 | 0.3716 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.2077 | 0.2077 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Plasmodium vivax | 6-phosphofructokinase, putative | 0.003 | 0.0722 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.4294 | 0.4294 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.4294 | 0.4294 |
| Loa Loa (eye worm) | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.3716 | 0.3716 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.3716 | 0.3716 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 0.358 | 0.358 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.3716 | 0.3716 |
| Mycobacterium ulcerans | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Brugia malayi | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.2077 | 0.2077 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.171 | 0.171 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Plasmodium falciparum | ATP-dependent 6-phosphofructokinase | 0.003 | 0.0722 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Mycobacterium leprae | PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) | 0.0109 | 1 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Trypanosoma brucei | ATP-dependent 6-phosphofructokinase, glycosomal | 0.0109 | 1 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.3716 | 0.3716 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | 6 phosphofructokinase | 0.0109 | 1 | 1 |
| Trichomonas vaginalis | 6-phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.4294 | 0.4294 |
| Leishmania major | ATP-dependent phosphofructokinase | 0.0109 | 1 | 1 |
| Plasmodium vivax | 6-phosphofructokinase, putative | 0.003 | 0.0722 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.358 | 0.358 |
| Entamoeba histolytica | pyrophosphate-dependent phosphofructokinase | 0.003 | 0.0722 | 0.0722 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0109 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.3716 | 0.3716 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0054 | 0.358 | 0.358 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.171 | 0.171 |
| Chlamydia trachomatis | fructose-6-phosphate phosphotransferase | 0.003 | 0.0722 | 0.5 |
| Brugia malayi | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.3716 | 0.3716 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 0.358 | 0.358 |
| Chlamydia trachomatis | fructose-6-phosphate phosphotransferase | 0.003 | 0.0722 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.003 | 0.0722 | 0.0722 |
| Toxoplasma gondii | ImpB/MucB/SamB family protein | 0.0038 | 0.171 | 1 |
| Echinococcus granulosus | 6 phosphofructokinase | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.3716 | 0.3716 |
| Treponema pallidum | diphosphate--fructose-6-phosphate 1-phosphotransferase | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | 6-phosphofructokinase | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.2077 | 0.2077 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.3716 | 0.3716 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 0.358 | 0.358 |
| Plasmodium falciparum | ATP-dependent 6-phosphofructokinase | 0.003 | 0.0722 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.4294 | 0.4294 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 0.358 | 0.358 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.8913 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) | 1.3115 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) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | 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.
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: CHEMBL1416056
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.