lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1nc2ccc(Cl)cc2[nH]1)N1CC(c2nccnc2-c2ccccc2)C1
InChIKey: KFXOTMMVOGPXGD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.85, ALogP 3.91, HBA 4, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): O=C(c1nc2cccc(F)c2[nH]1)N1CC(c2nccnc2-c2ccccc2)C1
InChIKey: UKICQWVRXIZJEC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.39, ALogP 3.4, HBA 4, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): O=C(c1nc2ccc(F)cc2[nH]1)N1CC(c2nccnc2-c2ccccc2)C1
InChIKey: AIGNMUVMERTZNP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.39, ALogP 3.4, HBA 4, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): Cc1ccc2nc(C(=O)N3CC(c4nccnc4-c4ccccc4)C3)[nH]c2c1
InChIKey: FANSKEAEHOCFPM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.43, ALogP 3.57, HBA 4, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): COc1ccccc1-c1nccnc1C1CN(C(=O)c2nc3ccccc3[nH]2)C1
InChIKey: MXEMCLZPFFMEFF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.43, ALogP 3.27, HBA 5, HBD 1, PSA 84, QED 0.58
Compound (SMILES): COc1cccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)c1
InChIKey: GHPSROQRQLDECX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.43, ALogP 3.27, HBA 5, HBD 1, PSA 84, QED 0.58
Compound (SMILES): COc1ccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)cc1
InChIKey: ZWOJHDCGAXERAD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 385.43, ALogP 3.27, HBA 5, HBD 1, PSA 84, QED 0.58
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2cccnc2-c2ccccc2)C1
InChIKey: UGGBOTIKGAFYDS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.41, ALogP 3.86, HBA 3, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(C)Oc1cccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)c1
InChIKey: VLUONFPFPAASKP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.48, ALogP 4.05, HBA 5, HBD 1, PSA 84, QED 0.53
Compound (SMILES): COC1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1
InChIKey: QIJOHZWIGSLTGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 392.46, ALogP 2.21, HBA 6, HBD 1, PSA 87.24, QED 0.73
Compound (SMILES): Cc1cccc2nc(C(=O)N3CC(c4nccnc4-c4ccccc4)C3)[nH]c12
InChIKey: PWMYXAQEGNEZAG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.43, ALogP 3.57, HBA 4, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCOCC2)C1
InChIKey: GWHFLYSMGBIISV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.41, ALogP 1.43, HBA 6, HBD 1, PSA 87.24, QED 0.76
Compound (SMILES): Fc1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc(C(F)(F)F)c1
InChIKey: MLMMODCHTFWPRO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 0.0122 nM (pChEMBL 10.90999984741211)
Descriptors: MW 424.4, ALogP 5.45, HBA 4, HBD 0, PSA 41.91, QED 0.41
Compound (SMILES): OCC1CCN(c2nccnc2C2CN(c3cnc4ccccc4n3)C2)CC1
InChIKey: RVVKLIGZRNHJIR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.23, HBA 7, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CNC[C@@H](C4)C5O)cn3)nc2n1C1CCCC1
InChIKey: GIGBBCAIXDPDLD-LIMIJEPZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 518.62, ALogP 2.04, HBA 9, HBD 3, PSA 128.51, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CNC[C@@H](C4)C5O)cn3)nc2n1C1CCCCCC1
InChIKey: GYRXBFNBHPDFOA-KEVCNVLYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 546.68, ALogP 2.82, HBA 9, HBD 3, PSA 128.51, QED 0.42
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1C1CCCCCC1
InChIKey: QVFRZHXKIZTYEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 4671.5 nM (pChEMBL 5.329999923706055)
Descriptors: MW 502.62, ALogP 3.35, HBA 8, HBD 2, PSA 108.28, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCCCC1
InChIKey: BNXVQCFHGPTGJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 7065 nM (pChEMBL 5.150000095367432)
Descriptors: MW 516.65, ALogP 3.74, HBA 8, HBD 2, PSA 108.28, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC5(CC4)CNC5)cn3)nc2n1C1CCCCCC1
InChIKey: JFBMZUGLNFOQBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 530.68, ALogP 3.99, HBA 8, HBD 2, PSA 108.28, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)C5(C)O)cn3)nc2n1C1CCCCCC1
InChIKey: WCKGPGTXDGDKMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 545.69, ALogP 4.4, HBA 8, HBD 2, PSA 116.48, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC4C5O)cn3)nc2n1C1CCCCCC1
InChIKey: KDYZIBQFKOKQRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 17590 nM (pChEMBL 4.75)
Descriptors: MW 517.63, ALogP 3.76, HBA 8, HBD 2, PSA 116.48, QED 0.5
Compound (SMILES): CC(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCCCC5)c4n3)nc1)C2
InChIKey: HUUBVFPRGOZUJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 558.69, ALogP 4, HBA 8, HBD 1, PSA 116.56, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CNC(C5)C4)cn3)nc2n1C1CCCC1
InChIKey: VMHOCSPSLUBLHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 7101 nM (pChEMBL 5.150000095367432)
Descriptors: MW 488.6, ALogP 2.82, HBA 8, HBD 2, PSA 108.28, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CN[C@@H](C5)C4)cn3)nc2n1C1CCCC1
InChIKey: VMHOCSPSLUBLHE-LPHOPBHVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 4137 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.6, ALogP 2.82, HBA 8, HBD 2, PSA 108.28, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CN[C@H](C5)C4)cn3)nc2n1C1CCCC1
InChIKey: VMHOCSPSLUBLHE-VQIMIIECSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 488.6, ALogP 2.82, HBA 8, HBD 2, PSA 108.28, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC(C4)N(CC(F)(F)F)C5)cn3)nc2n1C1CCCC1
InChIKey: MUMDMEZSCDFPES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 570.62, ALogP 4.1, HBA 8, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC(C4)N(C)C5)cn3)nc2n1C1CCCC1
InChIKey: MTUFQVABLFTRJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 8439 nM (pChEMBL 5.070000171661377)
Descriptors: MW 502.62, ALogP 3.16, HBA 8, HBD 1, PSA 99.49, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC5(N)C4)cn3)nc2n1C1CCCC1
InChIKey: MUAJELARGSOWPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.57, ALogP 2.56, HBA 8, HBD 2, PSA 122.27, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@]5(N)C4)cn3)nc2n1C1CCCC1
InChIKey: MUAJELARGSOWPS-CRICUBBOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.57, ALogP 2.56, HBA 8, HBD 2, PSA 122.27, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC5(N(C)C)C4)cn3)nc2n1C1CCCC1
InChIKey: SRXMHCDCBDEWCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.62, ALogP 3.16, HBA 8, HBD 1, PSA 99.49, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCC1
InChIKey: FJWYXWJQDPCIEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 = 13206 nM (pChEMBL 4.880000114440918)
Descriptors: MW 488.6, ALogP 2.96, HBA 8, HBD 2, PSA 108.28, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC4CN5)cn3)nc2n1C1CCCC1
InChIKey: LCQFIXPBRDGHGG-KKFHFHRHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.57, ALogP 2.57, HBA 8, HBD 2, PSA 108.28, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCN5CCCC5C4)cn3)nc2n1C1CCCC1
InChIKey: JCRUSEOGJUANIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.62, ALogP 3.31, HBA 8, HBD 1, PSA 99.49, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCN5CCC[C@@H]5C4)cn3)nc2n1C1CCCC1
InChIKey: JCRUSEOGJUANIE-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.62, ALogP 3.31, HBA 8, HBD 1, PSA 99.49, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C5CCC4CNC5)cn3)nc2n1C1CCCC1
InChIKey: QUGUCRTXIGFAAB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FP (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 488.6, ALogP 2.96, HBA 8, HBD 2, PSA 108.28, QED 0.57