lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCOC
InChIKey: GONJEOWKBPIPLG-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.43, ALogP 2.64, HBA 6, HBD 3, PSA 87.89, QED 0.27
Compound (SMILES): CCCCCCc1nc2ccc(/C=C/C(=O)NO)cn2c1NCCC(=O)NCC
InChIKey: HYYYYZDIECELDY-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.51, ALogP 2.91, HBA 6, HBD 4, PSA 107.76, QED 0.19
Compound (SMILES): CCCCCCc1nc2ccc(/C=C/C(=O)NO)cn2c1NCCC(=O)NCCN(C)C
InChIKey: JFWDXOKVYLWZPG-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.58, ALogP 2.46, HBA 7, HBD 4, PSA 111, QED 0.15
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCN(C)C
InChIKey: MLEBELOJMPTVTD-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 2.46, HBA 7, HBD 4, PSA 111, QED 0.15
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCCC
InChIKey: QHQNHXOXGVNNQA-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.57, ALogP 3.69, HBA 6, HBD 4, PSA 107.76, QED 0.16
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NC(C)(C)C
InChIKey: BUNMYGLCMCPCBF-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.57, ALogP 3.69, HBA 6, HBD 4, PSA 107.76, QED 0.19
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCC(F)(F)F
InChIKey: AASYADIJWVSMTB-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.48, ALogP 3.46, HBA 6, HBD 4, PSA 107.76, QED 0.17
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCOC
InChIKey: NYRDYZRDWPRECI-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.54, ALogP 2.54, HBA 7, HBD 4, PSA 116.99, QED 0.16
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCSC
InChIKey: SARITOSNTXOTTR-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.61, ALogP 3.26, HBA 7, HBD 4, PSA 107.76, QED 0.15
Compound (SMILES): C#CCNC(=O)CCNc1c(CCCCCC)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: PHSSOBIELRALSX-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.51, ALogP 2.53, HBA 6, HBD 4, PSA 107.76, QED 0.14
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NC(CO)C(C)C
InChIKey: CDUBDUFSPGIASK-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.59, ALogP 2.91, HBA 7, HBD 5, PSA 127.99, QED 0.13
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCN(CC)CC
InChIKey: BHTOFIODDZWJNH-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.63, ALogP 3.24, HBA 7, HBD 4, PSA 111, QED 0.13
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCC
InChIKey: PPGBIYORCGHNJI-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.51, ALogP 2.91, HBA 6, HBD 4, PSA 107.76, QED 0.19
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(C)C
InChIKey: RLSFZSKEFTVCOR-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 401.51, ALogP 2.87, HBA 6, HBD 3, PSA 98.97, QED 0.23
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(C)CC#N
InChIKey: NJEHTJGRCMEVBC-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 2.76, HBA 7, HBD 3, PSA 122.76, QED 0.16
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(C)CCN(C)C
InChIKey: XCUWCCYWNYGTEA-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.61, ALogP 2.8, HBA 7, HBD 3, PSA 102.21, QED 0.17
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(CCC)CCO
InChIKey: JUFWTZLOKBFBAA-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 459.59, ALogP 3.01, HBA 7, HBD 4, PSA 119.2, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccn2cc(-c3ccccc3)nc2c1)NO
InChIKey: CBFMQPPUYIDAAF-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 279.3, ALogP 2.52, HBA 4, HBD 2, PSA 66.63, QED 0.44
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCC(C)(C)CN(C)C
InChIKey: NZYAYVLISSRYRK-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.66, ALogP 3.48, HBA 7, HBD 4, PSA 111, QED 0.13
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NC
InChIKey: KIMQLSKHVYHJSE-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.48, ALogP 2.52, HBA 6, HBD 4, PSA 107.76, QED 0.21
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(C)C(C)C
InChIKey: OTMQZZKEUSAHFR-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.57, ALogP 3.64, HBA 6, HBD 3, PSA 98.97, QED 0.21
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(CCOC)C(C)C
InChIKey: KXIHQCGMJOIXGA-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 473.62, ALogP 3.66, HBA 7, HBD 3, PSA 108.2, QED 0.16
Compound (SMILES): CCCCNCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: GSOPYFSVWKZUOM-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.45, ALogP 3.41, HBA 5, HBD 3, PSA 78.66, QED 0.25
Compound (SMILES): CCCCN(C)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: KXHFDCDZERKBKT-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.48, ALogP 3.75, HBA 5, HBD 2, PSA 69.87, QED 0.36
Compound (SMILES): Cc1cn2ccc(/C=C/C(=O)NO)cc2n1
InChIKey: DBWCBZLVYOZZCT-NSCUHMNNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 217.23, ALogP 1.16, HBA 4, HBD 2, PSA 66.63, QED 0.45
Compound (SMILES): CCCCNCc1c(C)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: FCQFCCBAAJDIRR-AATRIKPKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.38, ALogP 2.05, HBA 5, HBD 3, PSA 78.66, QED 0.32
Compound (SMILES): CCN(CC)CCNCc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: SQJDTMZVTGUILD-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.53, ALogP 2.58, HBA 6, HBD 3, PSA 81.9, QED 0.27
Compound (SMILES): CCN(CCN(C)C)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: HOBDGFBJTAGYRV-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.52, ALogP 2.9, HBA 6, HBD 2, PSA 73.11, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccn2c(CNCC(F)(F)F)c(-c3ccccc3)nc2c1)NO
InChIKey: QJZKDFWDWLTCSY-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 3.17, HBA 5, HBD 3, PSA 78.66, QED 0.34
Compound (SMILES): CCN(CC)CCNCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: IYEIZRQTKRGTDG-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.52, ALogP 2.95, HBA 6, HBD 3, PSA 81.9, QED 0.21
Compound (SMILES): CCCN(CCO)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: RRVJMQQNYIECNQ-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 2.72, HBA 6, HBD 3, PSA 90.1, QED 0.29
Compound (SMILES): CCCCNCc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: JBFQPMGBCKWKKO-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.46, ALogP 3.04, HBA 5, HBD 3, PSA 78.66, QED 0.31
Compound (SMILES): CCCN(C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: AHTIXKHRDCKAGD-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.46, ALogP 2.99, HBA 5, HBD 2, PSA 69.87, QED 0.48
Compound (SMILES): CCN(CC)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: DGPBPDQEGZUDAD-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.45, ALogP 3.36, HBA 5, HBD 2, PSA 69.87, QED 0.38
Compound (SMILES): CCCN(CC)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: IBVHAKDRGSQJTR-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.48, ALogP 3.75, HBA 5, HBD 2, PSA 69.87, QED 0.36
Compound (SMILES): CCCN(Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12)CC1CC1
InChIKey: WWOVFSRTNSQFHP-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.51, ALogP 4.14, HBA 5, HBD 2, PSA 69.87, QED 0.32
Compound (SMILES): CCCN(Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12)C(C)CC
InChIKey: BIZZMSZYHRJMCB-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 4.53, HBA 5, HBD 2, PSA 69.87, QED 0.31
Compound (SMILES): CC1CN(Cc2c(-c3ccccc3)nc3cc(/C=C/C(=O)NO)ccn23)CC(C)O1
InChIKey: XDVMGGPRPCCMQN-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.49, ALogP 3.13, HBA 6, HBD 2, PSA 79.1, QED 0.39
Compound (SMILES): CCN(CCOC)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: YJLTWAVCCZENNV-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.48, ALogP 2.99, HBA 6, HBD 2, PSA 79.1, QED 0.33
Compound (SMILES): CCN1CCN(Cc2c(-c3ccccc3)nc3cc(/C=C/C(=O)NO)ccn23)CC1
InChIKey: MPONARWZOVNLBO-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 405.5, ALogP 2.66, HBA 6, HBD 2, PSA 73.11, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccn2c(CN3CCN(Cc4ccccc4)CC3)c(-c3ccccc3)nc2c1)NO
InChIKey: AYRFOXMGPUIRRF-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.57, ALogP 3.84, HBA 6, HBD 2, PSA 73.11, QED 0.25
Compound (SMILES): CC(C)(C)CNCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: KUSVDBASAJONQZ-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.48, ALogP 3.66, HBA 5, HBD 3, PSA 78.66, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccn2c(CN3CCCC3)c(-c3ccccc3)nc2c1)NO
InChIKey: KSFRQXIWQMWYAT-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.43, ALogP 3.12, HBA 5, HBD 2, PSA 69.87, QED 0.42