Detailed information for compound 1431188
Basic information
Technical information
- TDR Targets ID: 1431188
- Name: 3,4,8-trimethyl-8,9-dihydrofuro[2,3-h]chromen -2-one
- MW: 230.259 | Formula: C14H14O3
-
H donors: 0
H acceptors: 1
LogP: 2.64
Rotable bonds: 0
Rule of 5 violations (Lipinski): 1 - SMILES: CC1Oc2c(C1)c1oc(=O)c(c(c1cc2)C)C
- InChi: 1S/C14H14O3/c1-7-6-11-12(16-7)5-4-10-8(2)9(3)14(15)17-13(10)11/h4-5,7H,6H2,1-3H3
- InChiKey: GWNDPSWCXFXQDZ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3,4,8-trimethyl-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
- MLS000698817
- SMR000230076
- AP-960/41299728
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli O157:H7 | Shiga toxin | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 |
|---|---|---|---|---|---|
| Echinococcus multilocularis | imidazolonepropionase | Shiga toxin | 89 aa | 94 aa | 26.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Trichomonas vaginalis | coatomer beta subunit, putative | Shiga toxin | 89 aa | 87 aa | 27.6 % |
| Echinococcus granulosus | imidazolonepropionase | Shiga toxin | 89 aa | 94 aa | 25.5 % |
| Schistosoma mansoni | katanin P80 subunit | Shiga toxin | 89 aa | 72 aa | 23.6 % |
| Schistosoma japonicum | Katanin p80 WD40-containing subunit B1, putative | Shiga toxin | 89 aa | 72 aa | 23.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.3429 | 0.3429 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.697 | 0.697 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0 | 0.5 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.697 | 0.697 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.697 | 0.697 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.3429 | 0.3429 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0 | 0.5 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.697 | 0.697 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.3429 | 0.3429 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.0318 um | PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ] | ChEMBL. | No reference |
| Potency (functional) | 0.1122 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.122 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 23.1093 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | 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 |
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: CHEMBL1575724
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.