thiamet-G [Ligand Id: 10509] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL1213603 |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| Beta-hexosaminidase subunit beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5877] [UniProtKB: P07686] | ||||||||
| ChEMBL | Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry | B | 5 | pKi | >10000 | nM | Ki | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| Pregnane X receptor/Nuclear receptor subfamily 1 group I member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3401] [GtoPdb: 606] [UniProtKB: O75469] | ||||||||
| ChEMBL | Activation of PXR (unknown origin) assessed as CYP3A4 induction | B | 4.52 | pEC50 | >30000 | nM | EC50 | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| O-GlcNAcase/Protein O-GlcNAcase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5921] [GtoPdb: 3101] [UniProtKB: O60502] | ||||||||
| ChEMBL | Inhibition of human OGA | B | 7.68 | pKi | 21 | nM | Ki | Bioorg Med Chem Lett (2019) 29: 802-805 [PMID:30713024] |
| ChEMBL | Binding affinity to human O-GlcNAcase assessed as inhibition constant | B | 7.68 | pKi | 21 | nM | Ki | J Med Chem (2024) 67: 14292-14312 [PMID:39109492] |
| ChEMBL | Inhibition of recombinant human O-GlcNAcase using pNP-GlcNAc as substrate measured for 5 mins by UV-VIS spectrophotometer | B | 7.68 | pKi | 21 | nM | Ki | J Med Chem (2018) 61: 3239-3252 [PMID:28505447] |
| ChEMBL | Competitive inhibition of human O-GlcNAcase using 4-Np-GlcNAc as substrate after 5 mins by Dixon plot analysis | B | 7.68 | pKi | 21 | nM | Ki | Eur J Med Chem (2017) 139: 153-167 [PMID:28800454] |
| ChEMBL | Inhibition of human O-GlcNAcase | B | 7.68 | pKi | 21 | nM | Ki | Nat Chem Biol (2008) 4: 483-490 [PMID:18587388] |
| GtoPdb | - | - | 7.68 | pKi | 21 | nM | Ki | Nat Chem Biol (2008) 4: 483-90 [PMID:18587388] |
| ChEMBL | Inhibition of recombinant human OGA expressed in Escherichia coli assessed as inhibitory constant using 4-MUGlcNAc as substrate incubated for 20 mins by fluorescence based assay | B | 8.68 | pKi | 2.1 | nM | Ki | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| ChEMBL | Inhibition of recombinant human OGA | B | 9.39 | pKi | 0.41 | nM | Ki | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| ChEMBL | null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-β-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction was 0.7 nM. Test compound of varying concentrations was added to the enzyme prior to initiation of the reaction. The reaction was performed at room temperature in a 96-well plate and was initiated with the addition of substrate. The production of fluorescent product was measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve. | B | 9.4 | pKi | 0.4 | nM | Ki | US-9243020-B2. Selective glycosidase inhibitors and uses thereof (2016) |
| ChEMBL | Fluorescence-based hOGA: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-β-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human β-hexosaminidase enzyme used in the reaction was 24 nM. Test compound of varying concentrations was added to the enzyme prior to initiation of the reaction. The reaction was performed at room temperature in a 96-well plate and was initiated with the addition of substrate. The production of fluorescent product was measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve. The slope of product production was determined for each concentration of compound tested and plotted, using standard curve fitting algorithms for sigmoidal dose response curves. The values for a four parameter logistic curve fit of the data were determined. | B | 9.4 | pKi | 0.4 | nM | Ki | US-9695197-B2. Glycosidase inhibitors and uses thereof (2017) |
| ChEMBL | Inhibition Assay: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-β-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction was 0.7 nM. Test compound of varying concentrations was added to the enzyme prior to initiation of the reaction. The reaction was performed at room temperature in a 96-well plate and was initiated with the addition of substrate. The production of fluorescent product was measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve. | B | 9.4 | pKi | 0.4 | nM | Ki | US-9815861-B2. Selective glycosidase inhibitors and uses thereof (2017) |
| ChEMBL | Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer | B | 8.52 | pIC50 | 3 | nM | IC50 | Eur J Med Chem (2022) 238: 114444-114444 [PMID:35588599] |
| ChEMBL | Inhibition of human O-GlcNAcase | B | 9.39 | pIC50 | 0.41 | nM | IC50 | J Med Chem (2019) 62: 10059-10061 [PMID:31668062] |
| ChEMBL | Inhibition of OGA (unknown origin) by cell based assay | B | 7.68 | pEC50 | 21 | nM | EC50 | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| ChEMBL | Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black Maxisorp 96-well plate that was coated overnight at 4° C. with 100 uL/well of the cell lysate (1:10 dilution of the lysate with PBS containing protease inhibitors, phosphatase inhibitors, and PMSF). The following day the wells were washed 3 times with 300 uL/well of Wash buffer (Tris-buffered saline with 0.1% Tween 20). The wells were blocked with 100 ul/well Blocking buffer (Tris buffered saline w/0.05% Tween 20 and 2.5% Bovine serum albumin). Each well was then washed two times with 300 uL/well of wash buffer. The anti O-GlcNAc antibody RL-2 (Abeam, Cambridge, Mass.), diluted 1:1000 in blocking buffer, was added at 100 uL/well. The plate was sealed and incubated at 37° C. for 2 h with gentle shaking. The wells were then washed 3-times with 300 uL/well wash buffer. To detect the amount of RL-2 bound horse-radish peroxidase (HRP) conjugated goat anti-mouse secondary antibody (diluted 1:3000 in blocking buffer) was added at100 uL/well. The plate was incubated for 60 min at 37° C. with gentle shaking. Each well was then washed 3-times with 300 uL/well wash buffer. The detection reagent was added, 100 uL/well of Amplex Ultra RED reagent (prepared by adding 30 uL of 10 mM Amplex Ultra Red stock solution to 10 mL PBS with 18 uL 3% hydrogen peroxide, H2O2). The detection reaction was incubated for 15 minutes at room temperature and then read with excitation at 530 nm and emission at 590 nm. | B | 7.89 | pEC50 | 13 | nM | EC50 | US-9243020-B2. Selective glycosidase inhibitors and uses thereof (2016) |
| ChEMBL | Cell-based ELISA: The ELISA portion of the assay is performed in a black Maxisorp 96-well plate that is coated overnight at 4° C. with 100 uL/well of the cell lysate (1:10 dilution of the lysate with PBS containing protease inhibitors, phosphatase inhibitors, and PMSF). The following day the wells are washed 3 times with 300 uL/well of Wash buffer (Tris-buffered saline with 0.1% Tween 20). The wells are blocked with 100 uL/well Blocking buffer (Tris buffered saline w/0.05% Tween 20 and 2.5% Bovine serum albumin). Each well is then washed two times with 300 uL/well of wash buffer. The anti O-GlcNAc antibody RL-2 (Abcam, Cambridge, Mass.), diluted 1:1000 in blocking buffer, is added at 100 uL/well. The plate is sealed and incubated at 37° C. for 2 h with gentle shaking. The wells are then washed 3-times with 300 uL/well wash buffer. To detect the amount of RL-2 bound horse-radish peroxidase (HRP) conjugated goat anti-mouse secondary antibody (diluted 1:3000 in blocking buffer) is added at 100 uL/well. The plate is incubated for 60 min at 37° C. with gentle shaking. Each well is then washed 3-times with 300 uL/well wash buffer. The detection reagent is added, 100 uL/well of Amplex Ultra RED reagent (prepared by adding 30 ul of 10 mM Amplex Ultra Red stock solution to 10 mL PBS with 18 uL 3% hydrogen peroxide, H2O2). The detection reaction is incubated for 15 minutes at room temperature and then read with excitation at 530 nm and emission at 590 nm. | B | 7.89 | pEC50 | 13 | nM | EC50 | US-9695197-B2. Glycosidase inhibitors and uses thereof (2017) |
| O-GlcNAcase/Protein O-GlcNAcase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3351213] [GtoPdb: 3101] [UniProtKB: Q8VIJ5] | ||||||||
| ChEMBL | Inhibition of O-GlcNAcase in rat PC12 cells assessed as induction of OGlcNAcylation after 24 hrs by Western blot method | B | 7.52 | pEC50 | 30 | nM | EC50 | J Med Chem (2018) 61: 3239-3252 [PMID:28505447] |
| ChEMBL | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA | B | 7.87 | pEC50 | 13.5 | nM | EC50 | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| Nav1.5/Sodium channel protein type 5 subunit alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1980] [GtoPdb: 582] [UniProtKB: Q14524] | ||||||||
| ChEMBL | Inhibition of Nav1.5 (unknown origin) | B | 4.52 | pIC50 | >30000 | nM | IC50 | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| Cav1.2/Voltage-dependent L-type calcium channel subunit alpha-1C in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1940] [GtoPdb: 529] [UniProtKB: Q13936] | ||||||||
| ChEMBL | Inhibition of Cav1.2 (unknown origin) | B | 4.52 | pIC50 | >30000 | nM | IC50 | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
| Kv11.1/Voltage-gated inwardly rectifying potassium channel KCNH2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809] | ||||||||
| ChEMBL | Displacement of MK-0499 from human ERG | B | 4.52 | pIC50 | >30000 | nM | IC50 | J Med Chem (2019) 62: 10062-10097 [PMID:31487175] |
ChEMBL data shown on this page come from version 36:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]
