lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Nc1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2)ccn1
InChIKey: IEOUVPRAFFQSFN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.3, ALogP 3.44, HBA 4, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): NC(=O)Nc1cc(-c2cc(C(F)(F)F)nn2C2CCCC2)ccn1
InChIKey: OMPZQLVLVXBTLO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.32, ALogP 3.57, HBA 4, HBD 2, PSA 85.83, QED 0.9
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccc(F)cc2)ccn1
InChIKey: SKAABIOAKTZTRK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 297.29, ALogP 2.56, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccccc2)ccn1
InChIKey: JXBFPZIBFVLMJE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.3, ALogP 2.42, HBA 4, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2C2CCCC2)ccn1
InChIKey: SJZOTDVCLJQSOD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.32, ALogP 2.55, HBA 4, HBD 2, PSA 85.83, QED 0.9
Compound (SMILES): Cc1ccccc1-n1nccc1-c1ccnc(NC(N)=O)c1
InChIKey: NOUBNTGMGTVVJS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.33, ALogP 2.73, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccccc2Cl)ccn1
InChIKey: JROXKJJTAHWESH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.75, ALogP 3.08, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): COc1ccccc1-n1nccc1-c1ccnc(NC(N)=O)c1
InChIKey: UYEZCECVEXYBID-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.33, ALogP 2.43, HBA 5, HBD 2, PSA 95.06, QED 0.77
Compound (SMILES): CCCn1nccc1-c1ccnc(NC(N)=O)c1
InChIKey: MKTDWPXEUYMYPT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.29, ALogP 1.85, HBA 4, HBD 2, PSA 85.83, QED 0.86
Compound (SMILES): CC(C)n1nccc1-c1ccnc(NC(N)=O)c1
InChIKey: DWGWUIMZPWHNNB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 245.29, ALogP 2.02, HBA 4, HBD 2, PSA 85.83, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1-n1nccc1-c1ccnc(NC(N)=O)c1
InChIKey: RZOMQUZUPLZXHC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 311.32, ALogP 2.87, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1cccc(-n2nccc2-c2ccnc(NC(N)=O)c2)c1
InChIKey: DHTMIJBVAFXTPJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.33, ALogP 2.73, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1ccc(-n2nccc2-c2ccnc(NC(N)=O)c2)cc1
InChIKey: FEAWMYRPBWYWEY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.33, ALogP 2.73, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2cccc(Cl)c2)ccn1
InChIKey: LSVAIJRODPJBHA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.75, ALogP 3.08, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccc(Cl)cc2)ccn1
InChIKey: GBLSJZNOCXSAEW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 313.75, ALogP 3.08, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): COc1cccc(-n2nccc2-c2ccnc(NC(N)=O)c2)c1
InChIKey: KABZRLXRMRGAPM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 2.43, HBA 5, HBD 2, PSA 95.06, QED 0.77
Compound (SMILES): COc1ccc(-n2nccc2-c2ccnc(NC(N)=O)c2)cc1
InChIKey: FLGHRPVUXMLVQN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.33, ALogP 2.43, HBA 5, HBD 2, PSA 95.06, QED 0.77
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2cccc(F)c2)ccn1
InChIKey: RRHVPTRNEKZKBT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.29, ALogP 2.56, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccccc2F)ccn1
InChIKey: ZGSGMABQQLTLSC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.29, ALogP 2.56, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2nccs2)ccn1
InChIKey: TZDHSACAYAUNQK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.32, ALogP 1.88, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2Cc2ccc(F)cc2)ccn1
InChIKey: BDCWJRVRBALYGS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.32, ALogP 2.62, HBA 4, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): NC(=O)Nc1cc(-c2ccnn2-c2ccc(F)cc2Cl)ccn1
InChIKey: JGVJUNPUAPGHCQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.74, ALogP 3.22, HBA 4, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): NC(=O)Nc1cc(CCc2ccc(F)cc2)ccn1
InChIKey: KCLFVMWSWSUFAD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.28, ALogP 2.5, HBA 2, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): NC(=O)Nc1cc(CCc2cccc(F)c2)ccn1
InChIKey: YMHCIRCKZLXMIL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 259.28, ALogP 2.5, HBA 2, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): COc1cccc(CCc2ccnc(NC(N)=O)c2)c1
InChIKey: CECHKGBPHVMPJU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.32, ALogP 2.37, HBA 3, HBD 2, PSA 77.24, QED 0.88
Compound (SMILES): Cc1ccc(CCc2ccnc(NC(N)=O)c2)cc1
InChIKey: ZYQAKTAYDKFIMU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 255.32, ALogP 2.67, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): Cc1ccc(C(O)Cc2ccnc(NC(N)=O)c2)cc1
InChIKey: YJAJWCFQTMCXQQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.32, ALogP 2.16, HBA 3, HBD 3, PSA 88.24, QED 0.8
Compound (SMILES): NC(=O)Nc1cc(CC(O)c2cccc(F)c2)ccn1
InChIKey: WXTCWUVGNZFRGH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.28, ALogP 1.99, HBA 3, HBD 3, PSA 88.24, QED 0.8
Compound (SMILES): NC(=O)Nc1cc(CC(c2ccccc2)c2ccccc2)ccn1
InChIKey: MTJXSISNDQBYJC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.39, ALogP 3.95, HBA 2, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1ccccc1C(C)Cc1ccnc(NC(N)=O)c1
InChIKey: CHNYTXPEPXGRKB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 269.35, ALogP 3.23, HBA 2, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1ccccc1C(Cc1ccnc(NC(N)=O)c1)C1CC1
InChIKey: QXYPEYSPHGCNBY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 295.39, ALogP 3.62, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CC(O)(Cc1ccnc(NC(N)=O)c1)c1ccccc1
InChIKey: UDKFABGPBCVIFO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 271.32, ALogP 2.02, HBA 3, HBD 3, PSA 88.24, QED 0.79
Compound (SMILES): CC(Cc1ccnc(NC(N)=O)c1)c1ccccc1
InChIKey: UVRSOOXLDMWIOH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 255.32, ALogP 2.92, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): NC(=O)Nc1cc(CC(c2ccccc2)C2CC2)ccn1
InChIKey: FZDGGKMTNOEDKT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.36, ALogP 3.31, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): N#CCCC(Cc1ccnc(NC(N)=O)c1)c1ccccc1
InChIKey: KMEQAMZJNSEXBM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 3.2, HBA 3, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): Cc1ccccc1C(Cc1ccnc(NC(N)=O)c1)c1ccccc1
InChIKey: BSHKGGXYCSBQHD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.42, ALogP 4.26, HBA 2, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): NC(=O)Nc1cc(CCc2cccc(C(F)(F)F)c2)ccn1
InChIKey: NDABQKIUGWKOPO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 309.29, ALogP 3.38, HBA 2, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cc1cccc(CCc2ccnc(NC(N)=O)c2)c1
InChIKey: LFUXCBXOERBKCB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 255.32, ALogP 2.67, HBA 2, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): Cc1ccccc1CC(C)(O)c1ccnc(NC(N)=O)c1
InChIKey: KZMJTRHBGYEJTN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Competitive Molecular Binding Assay: The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) detection. The assay is performed in 384-well, low volume NBS black plates (Corning #3676) in assay buffer consisting of 10 mM TES, pH 7.4, 50 mM KCl, 20 mM Sodium molybdate, 1.5 mM EDTA, 0.04% CHAPS, 10% Glycerol and 1 mM DTT. Full Length human mineralocorticoid receptor (hMR) present in a baculovirus infected insect cell lysate is diluted 2 fold in assay buffer and 10 μL of this dilution is added to the assay plate. Blank wells receive 10 μL of the diluted MR lysate containing 3 μM Dexamethasone. 2 μL diluted test compound is transferred to the assay plate for a final starting top concentration of 10 μM in 1% DMSO. The reaction is started by adding 3 μL of 25 nM probe in assay buffer for a final assay concentration of 5 nM.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 285.35, ALogP 2.33, HBA 3, HBD 3, PSA 88.24, QED 0.81