lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCC1
InChIKey: IHOIYKXHMJYFFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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)N4CC5CCC(C4)N5)cn3)nc2n1C1CCN(C2CC2)CC1
InChIKey: OPRDAHHLGNDNTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 543.68, ALogP 2.65, HBA 9, HBD 2, PSA 111.52, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCN(C(C)(C)C)CC1
InChIKey: UARIJLGMVQNUGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 559.72, ALogP 3.28, HBA 9, HBD 2, PSA 111.52, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C(C)(C)C
InChIKey: KJFCFCHNCRQNSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 476.59, ALogP 2.6, HBA 8, HBD 2, PSA 108.28, QED 0.6
Compound (SMILES): CSCC[C@@H](N)C(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2
InChIKey: OPVSAEYAWVWOLS-KXTRFFEISA-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 619.8, ALogP 3.28, HBA 10, HBD 2, PSA 142.58, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)CN)cn3)nc2n1C1CCCC1
InChIKey: QDMFIGBWXRJFHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.65, ALogP 2.16, HBA 9, HBD 2, PSA 142.58, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)C4CCCN4)cn3)nc2n1C1CCCC1
InChIKey: AZLGBASLSPFZCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.71, ALogP 2.95, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2
InChIKey: LAUNQECSFQRQEV-QGPIEZSZSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.73, ALogP 3.19, HBA 9, HBD 2, PSA 142.58, QED 0.43
Compound (SMILES): CCOC(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2
InChIKey: PHBSBYLCZSNQDA-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 560.66, ALogP 3.83, HBA 9, HBD 1, PSA 125.79, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCOC1
InChIKey: ABAXEAIRGMFJEO-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 504.6, ALogP 2.2, HBA 9, HBD 2, PSA 117.51, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCCC1
InChIKey: PGOVADJXEQVJAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 502.62, ALogP 3.35, HBA 8, HBD 2, PSA 108.28, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5)cn3)nc2n1C1CCCCC1
InChIKey: GYESOKVQMVWQTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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)N4CC5CCC(C4)N5)cn3)nc2n1-c1ccc(C(C)(C)C#N)cc1
InChIKey: WCYIQCIFQVZLMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 563.67, ALogP 3.64, HBA 9, HBD 2, PSA 132.07, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC5CCC(C4)N5)cn3)nc2n1C1CCCC1
InChIKey: JMYHPWJJCGPKPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 502.62, ALogP 3.35, HBA 8, HBD 2, PSA 108.28, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5COCC(C4)N5)cn3)nc2n1C1CCCC1
InChIKey: QGOHDQPMIZUYRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.6, ALogP 2.2, HBA 9, HBD 2, PSA 117.51, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCC1
InChIKey: JMYHPWJJCGPKPL-VQTJNVASSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 502.62, ALogP 3.35, HBA 8, HBD 2, PSA 108.28, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)O5)cn3)nc2n1C1CCCC1
InChIKey: PQXREXAVKNZBOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.58, ALogP 3.39, HBA 8, HBD 1, PSA 105.48, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC5COCC(C4)N5)cn3)nc2n1C1CCCC1
InChIKey: CPPBJYRMEXUZEP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.62, ALogP 2.59, HBA 9, HBD 2, PSA 117.51, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1C[C@H]2CC[C@@H]1C2
InChIKey: BPNSZQIMYKUVMU-MEVGNEGYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 514.63, ALogP 3.21, HBA 8, HBD 2, PSA 108.28, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: BPNSZQIMYKUVMU-RRWCWPKNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.63, ALogP 3.21, HBA 8, HBD 2, PSA 108.28, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC5(N)C4)cn3)nc2n1C1CCCC1
InChIKey: IDEHOUYXOQLYHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.56, ALogP 2.92, HBA 8, HBD 2, PSA 105.2, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CCC(CC4=O)N5)nn3)nc2n1C1CCCC1
InChIKey: SXPGTBVNJDSEPQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.58, ALogP 2.64, HBA 9, HBD 2, PSA 121.17, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CCC(N5)C4=O)cn3)nc2n1C1CCCCCC1
InChIKey: JHQYYYTZAIFSNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 502.62, ALogP 3.63, HBA 8, HBD 2, PSA 108.28, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5C4=O)cn3)nc2n1C1CCCCCC1
InChIKey: VLUJHZWOUOZYQQ-WIYYLYMNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCCCC1
InChIKey: VLUJHZWOUOZYQQ-RXVVDRJESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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(N4C[C@H]5CNC[C@H]5C4=O)cn3)nc2n1C1CCCC1
InChIKey: PUNCJUFFXSLLLA-VQIMIIECSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
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(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCC1
InChIKey: PUNCJUFFXSLLLA-LPHOPBHVSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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(N4CC5CNCC5CC4=O)cn3)nc2n1C1CCCCCC1
InChIKey: BXALLQBVYDONPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
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(N4C[C@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCCCC1
InChIKey: BXALLQBVYDONPU-UYAOXDASSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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(N4C[C@@H]5CNC[C@@H]5CC4=O)cn3)nc2n1C1CCCCCC1
InChIKey: BXALLQBVYDONPU-ICSRJNTNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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(N4CC5CNCC5CC4=O)cn3)nc2n1C1CCCC1
InChIKey: PXFIUPLVBBAUKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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(N4C[C@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCC1
InChIKey: PXFIUPLVBBAUKD-SJLPKXTDSA-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 = 14105.5 nM (pChEMBL 4.849999904632568)
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(N4C[C@@H]5CNC[C@@H]5CC4=O)cn3)nc2n1C1CCCC1
InChIKey: PXFIUPLVBBAUKD-WMZOPIPTSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.6, ALogP 2.96, HBA 8, HBD 2, PSA 108.28, QED 0.57
Compound (SMILES): CN1C[C@@H]2CC(=O)N(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCCCC6)c5n4)nc3)C[C@@H]2C1
InChIKey: QHKSOUNRROAMGU-SFTDATJTSA-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 4.08, HBA 8, HBD 1, PSA 99.49, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC6CCC(C5)N6)OC4=O)cn3)nc2n1C1CCCCC1
InChIKey: FLHVUVWDXFPCBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 544.66, ALogP 4.39, HBA 9, HBD 2, PSA 117.51, QED 0.49
Compound (SMILES): CN1C[C@H]2CN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C6CCCC6)c5n4)nc3)C(=O)[C@H]2C1
InChIKey: NGJPQECPPQEKSH-PXNSSMCTSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.6, ALogP 2.91, HBA 8, HBD 1, PSA 99.49, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C(=O)CN5CCC4CC5)cn3)nc2n1C1CCCCCC1
InChIKey: DSCMBIMDDPKUCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Biological Assay: An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was used for IC50 determination and kinetic analysis. The reaction was carried out in a 30 uL volume containing 0.3 nM CDK4/cyclin D1, 150 nM biotin-pRb (773-924), 3 uM ATP, and 1.3% DMSO (or compound in DMSO) in the assay buffer (50 mM HEPES-Na, pH 7.5; 5 mM MgCl2, 1 mM DTT, 0.02% Tween-20, and 0.05% BSA). 3 uM ATP was added last to initiate the reaction. The reaction was quenched with 10 uL of 240 mM EDTA-Na (pH 8.0) after 60 min incubation at 22 C. The signal was developed by the addition of 40 uL detection solution containing 40 nM SA-APC, 143 ng/mL anti-phospho-pRb (S780) antibody, and 1 nM Eu-W1024 anti-rabbit IgG antibody in the detection buffer (50 mM HEPES-Na, pH 7.5, 60 mM EDTA-Na, pH 8.0, 0.05% BSA, and 0.1% Triton X-100). After 60 min incubation in the dark, the plate was read on Envision.
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.65, ALogP 3.98, HBA 8, HBD 1, PSA 99.49, QED 0.51