lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccnc(NC2CCc3ccc(C(=O)NO)cc3C2)n1
InChIKey: MGTSWHRDCCTTRK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 408.89, ALogP 4.19, HBA 5, HBD 3, PSA 87.14, QED 0.44
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(F)c(Cl)c3)n1)CC2
InChIKey: BMSKLNYSPWXBNM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.85, ALogP 4.02, HBA 5, HBD 3, PSA 87.14, QED 0.44
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(Oc4ccccc4)cc3)n1)CC2
InChIKey: UDMIWZGBPBCLLM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.51, ALogP 5.02, HBA 6, HBD 3, PSA 96.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)cn1
InChIKey: IOJIDHVUVHOLHM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.43, ALogP 2.94, HBA 6, HBD 3, PSA 100.03, QED 0.48
Compound (SMILES): Cc1cncc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)c1
InChIKey: RCQLBXRWYJZYRA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 375.43, ALogP 2.94, HBA 6, HBD 3, PSA 100.03, QED 0.48
Compound (SMILES): COc1cncc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)c1
InChIKey: ZBSXPYYLSDDHAI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.43, ALogP 2.64, HBA 7, HBD 3, PSA 109.26, QED 0.45
Compound (SMILES): COc1ccc(-c2ccnc(NC3CCc4ccc(C(=O)NO)cc4C3)n2)cn1
InChIKey: XBPKXYJTMFTGFV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.43, ALogP 2.64, HBA 7, HBD 3, PSA 109.26, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(Cl)nc3)n1)CC2
InChIKey: GUSIXONWBMQKIS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.85, ALogP 3.28, HBA 6, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3Cl)n1)CC2
InChIKey: IPTUCKHDHNGQHC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.85, ALogP 3.28, HBA 6, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc(N4CCOCC4)nc3)n1)CC2
InChIKey: BHUBIMGMKPNANW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 446.51, ALogP 2.46, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(NC2CCc3ccc(C(=O)NO)cc3C2)n1
InChIKey: TVYMXYXZVXFWAO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.44, ALogP 3.67, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3ccc4ccccc4c3)n1)CC2
InChIKey: MBPVFPIZRUCPSP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.48, ALogP 4.39, HBA 5, HBD 3, PSA 87.14, QED 0.34
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cnc4ccccc4c3)n1)CC2
InChIKey: LSWUBDMWMICQIZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.47, ALogP 3.78, HBA 6, HBD 3, PSA 100.03, QED 0.35
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1ncc3cc(F)ccc3n1)CC2
InChIKey: DMSBUDYKISZIRN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 352.37, ALogP 2.86, HBA 5, HBD 3, PSA 87.14, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccnc1)NC1CCc2ccc(C(=O)NO)cc2C1
InChIKey: VBUXSOAWYYYHLJ-FPYGCLRLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 1.89, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(NC1CCc2ccc(C(=O)NO)cc2C1)OCc1cccnc1
InChIKey: SDNNPNSOLGDLAI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.37, ALogP 1.98, HBA 5, HBD 3, PSA 100.55, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)NC1CCc2ccc(C(=O)NO)cc2C1
InChIKey: HISVJWWQAMOUNR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.42, ALogP 1.38, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
InChIKey: UODLSUDDWCWBIS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 380.85, ALogP 2.29, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIKey: PBROUESOYTZKII-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.41, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1F)CC2
InChIKey: TVWWTKRMOVBJIK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.39, ALogP 1.92, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCc3ccc(C(=O)NO)cc3C2)cc1OC
InChIKey: IWZMYLUINPCHTJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.46, ALogP 1.66, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1Cl)CC2
InChIKey: MMWCXKKKWHQVNU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.3, ALogP 2.95, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: GJVFDWCMEPXBSY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.3, ALogP 2.95, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccnc1)CC2
InChIKey: JVDSMGMSUIORPJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.4, ALogP 1.04, HBA 5, HBD 3, PSA 108.39, QED 0.57
Compound (SMILES): O=C(NO)c1cc2c(cc1F)CCC(Nc1nccc(-c3cccnc3)n1)C2
InChIKey: BMZMZALNXPNBIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.39, ALogP 2.77, HBA 6, HBD 3, PSA 100.03, QED 0.48
Compound (SMILES): O=C(NO)c1cc2c(cc1F)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: CIKFKPCMEWAQSM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.84, ALogP 2.43, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(NO)c1cc2c(cc1F)CCC(NS(=O)(=O)c1cccc(Cl)c1)C2
InChIKey: XDXDDYHADXAFDK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.84, ALogP 2.43, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1cccc(C(=O)NC2CNc3ccc(C(=O)NO)cc3C2)c1
InChIKey: OYJRHGRZGRLWPX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.37, ALogP 1.58, HBA 5, HBD 4, PSA 99.69, QED 0.5
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)cc1)CN2
InChIKey: DLHFOYKBAKTUQQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.79, ALogP 2.23, HBA 4, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NC(=O)c1cccc(Cl)c1)CN2
InChIKey: HSFAHSOUBJQFRE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.79, ALogP 2.23, HBA 4, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NC(=O)c1cccc(C(F)(F)F)c1)CN2
InChIKey: RRNORGWAIRADOJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.34, ALogP 2.59, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)c(Cl)c1)CN2
InChIKey: VHKFVPTZNVKLMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.23, ALogP 2.88, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NC(=O)c1ccc(-c3ccccc3)cc1)CN2
InChIKey: SNPBEJKPAACSPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.44, ALogP 3.24, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CN2
InChIKey: DWXMCTWQRZOSNV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.84, ALogP 1.77, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(Cl)c1)CN2
InChIKey: GMFDSWTYGNJIOB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.84, ALogP 1.77, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(F)c1)CN2
InChIKey: SNIDNJQAWBKEMZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 365.39, ALogP 1.26, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(NS(=O)(=O)c1cccc(OC(F)(F)F)c1)CN2
InChIKey: SZCKVMCXMGVYLC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 431.39, ALogP 2.02, HBA 6, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CNc3ccc(C(=O)NO)cc3C2)cc1OC
InChIKey: YTLNGIIFTPBPHW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 407.45, ALogP 1.14, HBA 7, HBD 4, PSA 125.99, QED 0.42
Compound (SMILES): CN1CC(NS(=O)(=O)c2ccc(Cl)cc2)Cc2cc(C(=O)NO)ccc21
InChIKey: DGLALNDMQZJOFK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.87, ALogP 1.8, HBA 5, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CO2
InChIKey: PJAAUUIMESMDOQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluorometric Assay: Compounds were tested for their ability to inhibit histone deacetylase 8 using an in vitro deacetylation assay. In a detailed procedure, 8 μl of HDAC8 enzyme solution (0.125 μg/μl) was transferred to assay plates (CORNING 3676). 1 μl of half-log diluted compounds were added into wells and incubated for 15 min at rt. After that, 8 μl of substrate solution was transferred to the wells and incubated for 30 min at rt. After deacetylation of the substrate by incubation with HDAC8 enzyme, subsequent exposure to a developing reagent produced a fluorophore that was directly proportional to the level of deacetylation. So 4 μl of developer regent (Cayman 10006394) was added into the wells in the assay plates and incubated for 15 min. The fluorescence signal was measured by a FlexStation3 plate reader (excitation wave length 340-360 nm; emission wave length 440-465 nm).
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.38, ALogP 2.07, HBA 7, HBD 3, PSA 109.26, QED 0.48