lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(O)c2c(-c3cc(F)cc(F)c3)c(Br)oc2c1
InChIKey: XTPXVJZWVHQJQG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: In Vitro Biological Assay: 50 uM of substrate peptide (acetylated AMC-labeled peptide from p53 residues 379-382, RHKKAc, BioMol. Cat. #KI-177), 91 nM of human SIRT1 (full length human Sirtuin 1 expressed in E. coli, BioMol. Cat. #SE-239) and 500 uM NAD+ in the assay buffer (50 mM Tris-HCl, pH 8.0, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2 supplemented with 1 mg/ml BSA for dilution, BioMol. Cat. #KI-143) and 1% final concentration of DMSO were incubated in the presence of gradient concentrations of test compounds (10-dose with 3-fold serial dilution) at 30 C. for 2 h. The reactions were carried out in a 96-well microplate for fluorometry in a 50 ul reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer II (BioMol. Cat. #KI-176) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30 C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm.
Measurement: IC50 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.11, ALogP 4.55, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(-c3cn(-c4ccccc4O)nn3)cccc12
InChIKey: WVQTZJSVVAKLTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.42, ALogP 2.32, HBA 7, HBD 2, PSA 96.27, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(-c3cn(-c4ccccc4)nn3)cccc12
InChIKey: LIKVTBSQJUWEOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.42, ALogP 2.61, HBA 6, HBD 1, PSA 76.04, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c2c(-c3cn(Cc4ccccc4)nn3)cccc12
InChIKey: LWPBOAMTACBAGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.44, ALogP 2.67, HBA 6, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): N#CCc1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)cc1
InChIKey: DPPACPDAAKSCJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.45, ALogP 2.68, HBA 7, HBD 1, PSA 99.83, QED 0.55
Compound (SMILES): O=C(O)c1cccc(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1
InChIKey: FAAQQXMOTBNJPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.45, ALogP 2.37, HBA 7, HBD 2, PSA 113.34, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)cc1
InChIKey: NQFIIAAYKZOXHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.43, ALogP 2.31, HBA 7, HBD 2, PSA 113.34, QED 0.52
Compound (SMILES): O=C(O)CCCn1cc(-c2cccc3c(=O)cc(N4CCOCC4)[nH]c23)nn1
InChIKey: SNXRMVANCWTWCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.41, ALogP 1.49, HBA 7, HBD 2, PSA 113.34, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1
InChIKey: SNIRTWXLBYWQPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.43, ALogP 2.31, HBA 7, HBD 2, PSA 113.34, QED 0.52
Compound (SMILES): O=C(O)CCCCn1cc(-c2cccc3c(=O)cc(N4CCOCC4)[nH]c23)nn1
InChIKey: UQJZYHQKUBHJDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.44, ALogP 1.88, HBA 7, HBD 2, PSA 113.34, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1
InChIKey: XYJUZRMGRNUBFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: ADP-Glo Kinase Assay: Some compounds of formula (I) described herein were assayed in vitro for their ability to inhibit the lipid kinase activity of PI3Ks, by using a non-radioactive method.In details, His and GST-tagged recombinant proteins (purchased from JenaBioscience Germany; PI3Kalpha #PR-335, PI3Kbeta #PR-344, PI3Kgamma #PR-343, PI3Kdelta #PR-345) for each isoform PI3Kalpha , beta , gamma and delta, were incubated with 10 uM of ATP, with lipid micells containg the appropriate substrate phosphatidylinositol and the phosphatidilserine, and different concentrations of the formula (I) compounds.After 30 minutes of incubation at room temperature, the amount of ADP produced from ATP following the activation of kinase was measured with a luminescent kinase assay, ADP-Glo Kinase Assay (purchased from Promega USA #V9101).The luminescent signal positively correlates with the formed ADP and, therefore, with the kinase activity.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.59, ALogP 3.6, HBA 7, HBD 2, PSA 105.14, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIKey: IJPHYTNUHVHWHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.54, ALogP 3.99, HBA 8, HBD 1, PSA 75, QED 0.53
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(C3CCCC3)c2cn1
InChIKey: AKXCIKNLMOJVRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 413.53, ALogP 4.25, HBA 7, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1
InChIKey: ZJASKMZRNIQJAD-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 429.53, ALogP 3.43, HBA 9, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): Cc1cc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)cnc1N1CCNCC1
InChIKey: MSKGFMBSNBBHMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 428.54, ALogP 3.95, HBA 8, HBD 2, PSA 83.79, QED 0.51
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)nn4)nc3n(C3CCCC3)c2cn1
InChIKey: KLYIOUNPTCQBFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)nc4)nc3n(C3CCCC3)c2cn1
InChIKey: QDFRMUUVZQGYCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 414.52, ALogP 3.64, HBA 8, HBD 2, PSA 83.79, QED 0.53
Compound (SMILES): c1cc2c3cnc(Nc4cnc(N5CCNCC5)nc4)nc3n(C3CCCC3)c2cn1
InChIKey: PMMUWIAESYJLQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.51, ALogP 3.04, HBA 9, HBD 2, PSA 96.68, QED 0.53
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1
InChIKey: ZJASKMZRNIQJAD-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 429.53, ALogP 3.43, HBA 9, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1
InChIKey: SCWSOBPFXWGDSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.56, ALogP 3.82, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIKey: RZHDOGFDNMHBOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.54, ALogP 4.16, HBA 8, HBD 2, PSA 97.78, QED 0.5
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIKey: KIIIPIQCXNJMCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 456.6, ALogP 4.76, HBA 8, HBD 1, PSA 75, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIKey: ZQHZICOJSNIGEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.59, ALogP 4.16, HBA 9, HBD 1, PSA 87.89, QED 0.48
Compound (SMILES): c1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)cc1
InChIKey: DZWLTXLJZHDQOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.5, ALogP 3.52, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Fc1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)cc1
InChIKey: UQVFTDIMDMBMCP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 440.49, ALogP 3.66, HBA 8, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)cc1
InChIKey: WNBOZMLWGXPGLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.52, ALogP 3.53, HBA 9, HBD 2, PSA 93.02, QED 0.42
Compound (SMILES): c1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1
InChIKey: NMGQIPHNZLRCPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 421.51, ALogP 4.12, HBA 7, HBD 2, PSA 70.9, QED 0.45
Compound (SMILES): O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1
InChIKey: BWIZOFRKIJFPNB-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 416.49, ALogP 3.2, HBA 9, HBD 2, PSA 104.88, QED 0.52
Compound (SMILES): O[C@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1
InChIKey: BWIZOFRKIJFPNB-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.49, ALogP 3.2, HBA 9, HBD 2, PSA 104.88, QED 0.52
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCOCC3)c2cn1
InChIKey: QKFMIXAVODWZLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.52, ALogP 2.88, HBA 9, HBD 2, PSA 93.02, QED 0.51
Compound (SMILES): c1ccc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc1n2C1CCCCC1
InChIKey: WJVUVSWJHMODPQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.57, ALogP 5.24, HBA 6, HBD 2, PSA 58.01, QED 0.47
Compound (SMILES): c1ccc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cn3)nc1n2C1CCCCC1
InChIKey: ROVFHHODJNANCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.56, ALogP 4.64, HBA 7, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CC4CCC3C4)c2cn1
InChIKey: BURBSRHEPGFKHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 440.56, ALogP 3.89, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCC2n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: GGRSBRWNHVOEPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.56, ALogP 4.06, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C34CC5CC(CC(C5)C3)C4)c2cn1
InChIKey: DSNHCXNKKZEERJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.62, ALogP 4.45, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): CC(C)(C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: VMVGVNIHPKFEIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.51, ALogP 3.28, HBA 8, HBD 2, PSA 83.79, QED 0.54
Compound (SMILES): C[C@H](C1CCCCC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KTAKVDASVPBVHO-GOSISDBHSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): C[C@@H](C1CCCCC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: KTAKVDASVPBVHO-SFHVURJKSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.6, ALogP 4.67, HBA 8, HBD 2, PSA 83.79, QED 0.45