lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)(F)F)co3)C[C@H]2CS1
InChIKey: UBFYFJQJWNNVJD-XLIXJNEVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.38, ALogP 4.01, HBA 6, HBD 1, PSA 73.64, QED 0.75
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncccn3)C[C@H]2CS1
InChIKey: ZMAAQEPRGLNYHJ-IXBGWNDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.4, ALogP 2.79, HBA 6, HBD 1, PSA 73.39, QED 0.89
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncc(F)cn3)C[C@H]2CS1
InChIKey: ALCLTLZWLVVXCX-YCELRVBUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 380.39, ALogP 2.93, HBA 6, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): Cc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nc1
InChIKey: SPUPFMFFTCRYOB-POHZPAGDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay BACE2 activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-KEISEISYEVEFR-C(Oregon green)-KK-OH. The BACE2 enzyme is available from Enzo Life Sciences (Cat # BML-SE550). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE2 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE2 is at a final concentration of 2.5 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM Sodium Acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37 C.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 376.43, ALogP 3.1, HBA 6, HBD 1, PSA 73.39, QED 0.87
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: KANOCEFCVVZFSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 350.43, ALogP 3.39, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: XPXQWJUQGQUZRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 476.59, ALogP 2.87, HBA 8, HBD 3, PSA 117.07, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNC(=O)C4)cn3)nc2n1C1CCCC1
InChIKey: YWCYLMFZLUINKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 448.53, ALogP 2.32, HBA 8, HBD 2, PSA 108.28, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)nc2n1C1CCCC1
InChIKey: SGBLGMZZKLPXCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 476.63, ALogP 3.92, HBA 8, HBD 1, PSA 82.42, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: YIWNFNPHCRORED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 476.59, ALogP 3.06, HBA 8, HBD 1, PSA 99.49, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCCNCC4)cn3)nc2n1C1CCCC1
InChIKey: GXSHOVGORXNAQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.58, ALogP 3.19, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCC#N)CC4)cn3)nc2n1C1CCCC1
InChIKey: RGHKRKKZFGHCJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 487.61, ALogP 3.42, HBA 9, HBD 1, PSA 106.21, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC(N)=O)CC4)cn3)nc2n1C1CCCC1
InChIKey: UFZLZSPDJSRERW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 491.6, ALogP 1.99, HBA 9, HBD 2, PSA 125.51, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4CC(O)C4)cn3)nc2n1C1CCCC1
InChIKey: NJVQQTPQKOLKDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.53, ALogP 2.56, HBA 8, HBD 2, PSA 99.41, QED 0.61
Compound (SMILES): c1ncc(-c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)o1
InChIKey: NNAYMZZCUHMCGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.52, ALogP 3.75, HBA 9, HBD 2, PSA 96.93, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CN)CC4)cn3)nc2n1C1CCCC1
InChIKey: UOCBBZYWTNUHBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 491.6, ALogP 1.99, HBA 9, HBD 2, PSA 125.51, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC(N)C4)cn3)nc2n1C1CCCC1
InChIKey: PDMWDVSSTBDYJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 434.55, ALogP 2.92, HBA 8, HBD 2, PSA 105.2, QED 0.64
Compound (SMILES): COCCN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: OPHHLWCBNAKAGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 492.63, ALogP 3.16, HBA 9, HBD 1, PSA 91.65, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cnc(N4CCN(CCO)CC4)cn3)nc2n1C1CCCC1
InChIKey: BCCZLUXDWZUOBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 479.59, ALogP 1.9, HBA 10, HBD 2, PSA 115.54, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1
InChIKey: IMQBGJIBVDHUCE-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 448.58, ALogP 3.18, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1
InChIKey: IMQBGJIBVDHUCE-INIZCTEOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 448.58, ALogP 3.18, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): c1ncc(-c2cc3cnc(Nc4ccc(CN5CCNCC5)cn4)nc3n2C2CCCC2)o1
InChIKey: OGLNGEVLSGWBEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.54, ALogP 3.75, HBA 9, HBD 2, PSA 96.93, QED 0.46
Compound (SMILES): CC1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1
InChIKey: IMQBGJIBVDHUCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 448.58, ALogP 3.18, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCC(O)CC4)cn3)nc2n1C1CCCC1
InChIKey: YCPKTALJJYQCLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 449.56, ALogP 3.35, HBA 8, HBD 2, PSA 99.41, QED 0.62
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCO)CC4)cn3)nc2n1C1CCCC1
InChIKey: BJQDPHYTYXMTQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 492.63, ALogP 2.89, HBA 9, HBD 2, PSA 102.65, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCCC5)CC4)cn3)nc2n1C1CCCC1
InChIKey: JXPGGWJYNZMXNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 531.67, ALogP 3.72, HBA 8, HBD 1, PSA 102.73, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)C5CCCCC5)CC4)cn3)nc2n1C1CCCC1
InChIKey: NGQJZDKGZQIMBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 544.7, ALogP 4.62, HBA 8, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): CC1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC(C)N1
InChIKey: PWBODTNILUJYGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 462.6, ALogP 3.57, HBA 8, HBD 2, PSA 91.21, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cn3)nc2n1C1CCCC1
InChIKey: SYAXRYQDQQFUSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 516.57, ALogP 4.07, HBA 8, HBD 1, PSA 82.42, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cn3)nc2n1C1CCCC1
InChIKey: NAXBGVSFGBQHDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 478.6, ALogP 2.5, HBA 9, HBD 2, PSA 102.65, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)cn3)nc2n1C1CCCC1
InChIKey: JCQNVDWBZKTHFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The same assay was used for IC50 determination of small molecule inhibitors. In general, the kinase reactions were carried out in 20 uL volumes in the reaction solution, which is composed of 2 uL compound (in 20% DMSO), 8 uL CDK1/cyclin B in the 1x Reaction Buffer (Molecular Devices, Cat. No. R8139), 10 uL substrate mixture of Tamra Histone-H1 peptide (Molecular Devices, Cat. No. R7384) and ATP (Amersham Pharmacia, Cat. No. 27-2056-01) in the 1x Reaction Buffer with 1 mM DTT freshly added. The final reaction mixture contains compound (inhibitor) with the concentration varying from 0.005-10 uM, 2% DMSO, 0.25 nM CDK1/cyclin B, 100 nM Tamra Histone-H1 peptide, and 20 uM ATP.All reactions were run at room temperature in black 384-well flat-bottom Costar plates (Corning, Cat. No. 3710) for 120 min then were quenched.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.62, ALogP 3.45, HBA 8, HBD 1, PSA 99.49, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C[C@H](O)CO)CC4)cn3)nc2n1C1CCCC1
InChIKey: WCCRZTMTXBWQTH-NRFANRHFSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 4.820000171661377)
Descriptors: MW 508.63, ALogP 1.86, HBA 10, HBD 3, PSA 122.88, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
InChIKey: HXBQPMXWQBHWSU-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 548.69, ALogP 4.83, HBA 9, HBD 1, PSA 108.72, QED 0.48
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
InChIKey: HXBQPMXWQBHWSU-IBGZPJMESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 548.69, ALogP 4.83, HBA 9, HBD 1, PSA 108.72, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC(O)C4)cn3)nc2n1C1CCCC1
InChIKey: KEQJQAXNSQMEQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: IMAP-FPT (Molecular Devices Trade Mark Technology) Endpoint Assay: A 384-well microtiter IMAP-FPT (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 421.51, ALogP 2.57, HBA 8, HBD 2, PSA 99.41, QED 0.65
Compound (SMILES): COCc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
InChIKey: PYJQEIWIODYCRH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 uL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 uL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30 C. for 35 minutes.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.92, ALogP 3.77, HBA 6, HBD 0, PSA 69.36, QED 0.61
Compound (SMILES): Cc1cc(N2C(=O)c3c(c(CO)nn3C3CC3)C2c2ccc(Cl)cc2)cn(C)c1=O
InChIKey: UBBQMWGFAITOCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 uL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 uL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30 C. for 35 minutes.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.89, ALogP 3.12, HBA 6, HBD 1, PSA 80.36, QED 0.7