Detailed information for compound 1385413
Basic information
Technical information
- TDR Targets ID: 1385413
- Name: 8-(dimethylazaniumylmethyl)-3-ethyl-4-methyl- 2-oxochromen-7-olate
- MW: 261.316 | Formula: C15H19NO3
-
H donors: 1
H acceptors: 2
LogP: 2.11
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1c(=O)oc2c(c1C)ccc(c2CN(C)C)O
- InChi: 1S/C15H19NO3/c1-5-10-9(2)11-6-7-13(17)12(8-16(3)4)14(11)19-15(10)18/h6-7,17H,5,8H2,1-4H3
- InChiKey: YZOBANKTZOTPAC-UHFFFAOYSA-N
Network
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Synonyms
- 8-(dimethylammoniomethyl)-3-ethyl-4-methyl-2-oxo-chromen-7-olate
- 8-(dimethylammoniomethyl)-3-ethyl-4-methyl-2-oxo-7-chromenolate
- 8-(dimethylammoniomethyl)-3-ethyl-2-keto-4-methyl-chromen-7-olate
- 8-(dimethylazaniumylmethyl)-3-ethyl-4-methyl-2-oxo-chromen-7-olate
- 8-(dimethylaminomethyl)-3-ethyl-7-hydroxy-4-methylchromen-2-one
- 8-(dimethylaminomethyl)-3-ethyl-7-hydroxy-4-methyl-chromen-2-one
- 8-(dimethylaminomethyl)-3-ethyl-7-hydroxy-4-methyl-2-chromenone
- 8-(dimethylaminomethyl)-3-ethyl-7-hydroxy-4-methyl-coumarin
- SMR000076953
- STOCK3S-98220
- 8-[(dimethylamino)methyl]-3-ethyl-7-hydroxy-4-methyl-2H-chromen-2-one
- MLS000049891
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lysine (K)-specific demethylase 4E | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | caspase 1, apoptosis-related cysteine peptidase | Starlite/ChEMBL | No references |
| Homo sapiens | sphingomyelin phosphodiesterase 1, acid lysosomal | Starlite/ChEMBL | No references |
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | caspase 7, apoptosis-related cysteine peptidase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | caspase 2 | 0.0103 | 0.1949 | 0.1949 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0074 | 0.0976 | 1 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.0293 | 1 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.0103 | 0.1949 | 0.6061 |
| Echinococcus granulosus | caspase | 0.0141 | 0.3215 | 0.3215 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Schistosoma mansoni | caspase-3 (C14 family) | 0.0141 | 0.3215 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0338 | 0.9763 | 1 |
| Leishmania major | metacaspase, putative | 0.0053 | 0.0293 | 0.3005 |
| Echinococcus granulosus | Desert hedgehog protein | 0.019 | 0.485 | 0.485 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0278 | 0.7758 | 1 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0074 | 0.0976 | 0.3036 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.0171 | 0.0175 |
| Echinococcus multilocularis | Transcription factor, JmjC domain containing protein | 0.0071 | 0.0879 | 0.0879 |
| Trypanosoma brucei | metacaspase 5, putative | 0.0053 | 0.0293 | 1 |
| Echinococcus multilocularis | caspase 8 | 0.0053 | 0.0293 | 0.0293 |
| Brugia malayi | mucosa associated lymphoid tissue lymphoma translocation protein 1 | 0.0053 | 0.0293 | 0.1505 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.0071 | 0.0879 | 0.2734 |
| Echinococcus multilocularis | apoptotic protease activating factor 1 | 0.005 | 0.0171 | 0.0171 |
| Brugia malayi | jmjC domain containing protein | 0.0071 | 0.0879 | 0.4511 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.0293 | 1 |
| Echinococcus multilocularis | hedgehog | 0.019 | 0.485 | 0.485 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.0293 | 1 |
| Brugia malayi | jmjC domain containing protein | 0.0071 | 0.0879 | 0.4511 |
| Schistosoma mansoni | hypothetical protein | 0.005 | 0.0171 | 0.0533 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.0293 | 1 |
| Brugia malayi | Cell death protein 3 precursor | 0.0103 | 0.1949 | 1 |
| Schistosoma mansoni | caspase-7 (C14 family) | 0.0141 | 0.3215 | 1 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0074 | 0.0976 | 1 |
| Toxoplasma gondii | ICE family protease (caspase) p20 domain-containing protein | 0.0053 | 0.0293 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0 | 0.5 |
| Plasmodium falciparum | metacaspase-like protein | 0.0053 | 0.0293 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 0.1834 | 0.1879 |
| Echinococcus granulosus | lysine specific demethylase 5A | 0.0071 | 0.0879 | 0.0879 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.0293 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0071 | 0.0879 | 0.2734 |
| Brugia malayi | Hint module family protein | 0.0052 | 0.0236 | 0.1213 |
| Loa Loa (eye worm) | hypothetical protein | 0.0053 | 0.0293 | 0.03 |
| Onchocerca volvulus | Cell death protein 3 homolog | 0.0103 | 0.1949 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0074 | 0.0976 | 0.0976 |
| Echinococcus multilocularis | caspase 3, apoptosis cysteine peptidase | 0.0141 | 0.3215 | 0.3215 |
| Trypanosoma cruzi | metacaspase 5, putative | 0.0053 | 0.0293 | 1 |
| Trypanosoma brucei | metacaspase MCA3 | 0.0053 | 0.0293 | 1 |
| Trypanosoma brucei | metacaspase | 0.0053 | 0.0293 | 1 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.0666 | 0.0682 |
| Trypanosoma cruzi | metacaspase 5, putative | 0.0053 | 0.0293 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0103 | 0.1949 | 0.1996 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.0236 | 0.0242 |
| Echinococcus granulosus | caspase 3 apoptosis cysteine peptidase | 0.0141 | 0.3215 | 0.3215 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0071 | 0.0879 | 0.09 |
| Echinococcus granulosus | apoptotic protease activating factor 1 | 0.005 | 0.0171 | 0.0171 |
| Trypanosoma brucei | Metacaspase-4 | 0.0053 | 0.0293 | 1 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Plasmodium vivax | metacaspase 1, putative | 0.0053 | 0.0293 | 0.5 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0074 | 0.0976 | 0.0976 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.0293 | 1 |
| Echinococcus granulosus | caspase 3 | 0.0088 | 0.1438 | 0.1438 |
| Entamoeba histolytica | Acid sphingomyelinase-like phosphodiesterase, putative | 0.01 | 0.1834 | 1 |
| Plasmodium falciparum | metacaspase 1 | 0.0053 | 0.0293 | 0.5 |
| Echinococcus multilocularis | lysine specific demethylase 5A | 0.0071 | 0.0879 | 0.0879 |
| Echinococcus multilocularis | smoothened | 0.0345 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.0293 | 1 |
| Toxoplasma gondii | ICE family protease (caspase) p20 domain-containing protein | 0.0053 | 0.0293 | 1 |
| Echinococcus multilocularis | caspase 3 | 0.0088 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | caspase | 0.0141 | 0.3215 | 0.3215 |
| Trichomonas vaginalis | Clan CD, family C14, metacaspase-like cysteine peptidase | 0.0053 | 0.0293 | 1 |
| Entamoeba histolytica | Acid sphingomyelinase-like phosphodiesterase, putative | 0.01 | 0.1834 | 1 |
| Trypanosoma cruzi | metacaspase, putative | 0.0053 | 0.0293 | 1 |
| Echinococcus granulosus | caspase 8 | 0.0053 | 0.0293 | 0.0293 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.0293 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0053 | 0.0293 | 1 |
| Schistosoma mansoni | subfamily C14A unassigned peptidase (C14 family) | 0.0053 | 0.0293 | 0.0912 |
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0074 | 0.0976 | 0.5009 |
| Brugia malayi | Hint module family protein | 0.0052 | 0.0236 | 0.1213 |
| Trypanosoma brucei | metacaspase MCA2 | 0.0053 | 0.0293 | 1 |
| Echinococcus granulosus | Transcription factor JmjC domain containing protein | 0.0071 | 0.0879 | 0.0879 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.0236 | 0.0242 |
| Brugia malayi | hypothetical protein | 0.005 | 0.0171 | 0.0879 |
| Schistosoma mansoni | hypothetical protein | 0.0139 | 0.313 | 0.9733 |
| Echinococcus granulosus | caspase 2 | 0.0103 | 0.1949 | 0.1949 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0074 | 0.0976 | 1 |
| Toxoplasma gondii | ICE family protease (caspase) p20 domain-containing protein | 0.0053 | 0.0293 | 1 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.0071 | 0.0879 | 0.2734 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0053 | 0.0293 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 28.91 um | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 0.7943 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) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 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 |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | 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 and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] | 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) | 35.4813 uM | PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | = 63.0957 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) | 79.4328 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) | 112.2018 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | 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.
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: CHEMBL1536252
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.