lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1CCO
InChIKey: CKXSVXWMVJCCSR-GOSISDBHSA-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 0.52
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1CCO
InChIKey: CKXSVXWMVJCCSR-SFHVURJKSA-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 0.52
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N(C)CCO)cn3)nc2n1C1CCCC1
InChIKey: HMSQFXRNYXMJHY-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 423.52, ALogP 2.82, HBA 8, HBD 2, PSA 99.41, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC#N)CC4)cn3)nc2n1C1CCCC1
InChIKey: OLOGKHBZLWSGTH-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 473.59, ALogP 3.03, HBA 9, HBD 1, PSA 106.21, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc2n1C1CCCC1
InChIKey: RJOPELIOKIYMGV-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 2.5, HBA 9, HBD 2, PSA 102.65, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCF)CC4)cn3)nc2n1C1CCCC1
InChIKey: CLIQXKGGFSZHEF-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 480.59, ALogP 3.48, HBA 8, HBD 1, PSA 82.42, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC(O)CC4)cn3)nc2n1C1CCCC1
InChIKey: AWTFUZMFEHLPRC-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 477.57, ALogP 2.98, HBA 8, HBD 2, PSA 116.48, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: GIHYRSIEPFPUKX-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 519.65, ALogP 2.6, HBA 9, HBD 1, PSA 102.73, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CC5CCCCC5)CC4)cn3)nc2n1C1CCCC1
InChIKey: WSGVSDAVYRTGJF-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 558.73, ALogP 5.01, HBA 8, HBD 1, PSA 99.49, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CCC5CCCC5)CC4)cn3)nc2n1C1CCCC1
InChIKey: BKIYMWJZWFUKEM-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 558.73, ALogP 5.01, HBA 8, HBD 1, PSA 99.49, QED 0.42
Compound (SMILES): CC(C)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: SRKLUGHVHDHQGA-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 490.66, ALogP 4.16, HBA 8, HBD 1, PSA 82.42, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCCCC5)CC4)cn3)nc2n1C1CCCC1
InChIKey: UKSSOERBIHXEIJ-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 545.69, ALogP 4.11, HBA 8, HBD 1, PSA 102.73, QED 0.51
Compound (SMILES): CC(C)OCCN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: CTFLYIFHIVSZQN-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 520.68, ALogP 3.93, HBA 9, HBD 1, PSA 91.65, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)cn3)nc2n1C1CCCC1
InChIKey: WETSQJULJPIDGU-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 506.61, ALogP 2.14, HBA 9, HBD 2, PSA 119.72, QED 0.5
Compound (SMILES): CCC(C)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: WFCLNWRQLIWVHI-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 504.68, ALogP 4.55, HBA 8, HBD 1, PSA 82.42, QED 0.48
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C4CCN(CCO)CC4)cn3)nc2n1C1CCCC1
InChIKey: QGMQUAZBMWEJAS-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 477.61, ALogP 3.56, HBA 8, HBD 2, PSA 99.41, QED 0.54
Compound (SMILES): COC(=O)C(C)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: IAFUDUSTMBRVDJ-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 520.64, ALogP 3.07, HBA 10, HBD 1, PSA 108.72, QED 0.47
Compound (SMILES): CC(C(=O)O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: ZBRMBWWZBMELPR-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 506.61, ALogP 2.98, HBA 9, HBD 2, PSA 119.72, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4=O)cn3)nc2n1C1CCCC1
InChIKey: VZIRLSKYZHVDKZ-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(N4CCOCC4)cn3)nc2n1C1CCCC1
InChIKey: CEGBIJYFMIYPNB-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 435.53, ALogP 3.22, HBA 8, HBD 1, PSA 88.41, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1=O
InChIKey: JJHRHADNFSGPGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 630.67, ALogP 6.48, HBA 7, HBD 2, PSA 99.69, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1
InChIKey: CZZVNONIDUMKCY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.69, ALogP 5.75, HBA 7, HBD 2, PSA 93.7, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIKey: WVGSOXRZIVSEQO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.66, ALogP 5.75, HBA 7, HBD 2, PSA 93.7, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3cccc(CN4CCN(C)CC4)c3)ncc2C1
InChIKey: HJRJXYSRPDUZLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 615.7, ALogP 6.11, HBA 7, HBD 2, PSA 76.63, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Br)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIKey: SIWSWPNFRJLOFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 626.56, ALogP 5.5, HBA 7, HBD 2, PSA 93.7, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NCCCN4CCCC4)cc3)ncc2C1=O
InChIKey: LQDFDTOGFMACSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.72, ALogP 6.22, HBA 7, HBD 3, PSA 119.56, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIKey: VVYZASSDHSWENI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 643.67, ALogP 5.39, HBA 7, HBD 2, PSA 110.77, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncc2C1=O
InChIKey: CFKJUVKDABBWPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 657.7, ALogP 5.32, HBA 7, HBD 2, PSA 110.77, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: JLPAYKSYUUUWDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.57, ALogP 5.12, HBA 7, HBD 3, PSA 112.14, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIKey: RMHAIMRVJMLEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 603.77, ALogP 6.03, HBA 7, HBD 2, PSA 93.7, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C1
InChIKey: OOVTWDNYKGHGHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 643.71, ALogP 6.19, HBA 7, HBD 3, PSA 102.49, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3cncnc3)ncc2C1
InChIKey: ZDUVJFVCYPQWGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.5, ALogP 5.15, HBA 7, HBD 2, PSA 95.93, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NCCO)cc3)ncc2C1
InChIKey: FFPDTHQSUMBEBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.61, ALogP 5.08, HBA 7, HBD 4, PSA 119.48, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCCC4)cc3)ncc2C1
InChIKey: ICDKRHFFALYPNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 600.64, ALogP 6.6, HBA 6, HBD 2, PSA 90.46, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)s2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIKey: NEXHUYYIABFLMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 622.72, ALogP 6.9, HBA 8, HBD 2, PSA 82.62, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCC2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIKey: VOURYMYVBGIOOG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.73, ALogP 5.58, HBA 7, HBD 2, PSA 85.86, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CC2CCCC2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIKey: BRACWNNBDWUPJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.74, ALogP 6.08, HBA 7, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2C1
InChIKey: AXVSSJPRDFYPMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 587.61, ALogP 5.65, HBA 7, HBD 3, PSA 112.14, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(N)=O)nc3)ncc2C1
InChIKey: LXJDKJLDFQBOTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.54, ALogP 4.86, HBA 7, HBD 3, PSA 126.13, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
InChIKey: KFULLRVEXLNFMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 650.11, ALogP 6.41, HBA 7, HBD 2, PSA 93.7, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CC(C)C(F)(F)F)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1
InChIKey: LIHQNCVREOPPOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.66, ALogP 5.37, HBA 7, HBD 2, PSA 76.63, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CCC(F)(F)F)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1
InChIKey: DBYRCXGSAGVZTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.63, ALogP 5.12, HBA 7, HBD 2, PSA 76.63, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)nc3)ncc2C1
InChIKey: NNMZLFIDOZESFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 630.68, ALogP 5.15, HBA 8, HBD 2, PSA 106.59, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CCc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1
InChIKey: PJPZHMVRKXWUJC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.67, ALogP 5.51, HBA 8, HBD 2, PSA 89.52, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)CCC(F)(F)F)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIKey: XZKHYAMOWYSZKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.64, ALogP 5.85, HBA 7, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)nc3)ncc2C1
InChIKey: QRCADIJQEQMSLL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 644.7, ALogP 5.58, HBA 8, HBD 3, PSA 115.38, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCC2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIKey: XLJBSQRVAHEFDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.73, ALogP 5.63, HBA 7, HBD 3, PSA 94.65, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)CC(C)C(F)(F)F)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIKey: CEINQDWSZHAZSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: TR-FRET Assay: Compounds were screened in the TR-FRET assay for JAK2 and c-Src kinase inhibition. Ultra light poly GT (Perkin Elmer) was used as the substrate for JAK2 and c-Src with the ATP concentration of 10 μM and 50 μM, respectively. The Eu-labelled anti-phospho tyrosine antibody (Perkin Elmer) was added at 1 nM and the fluorescence emission at 615 nm and 665 nm was measured with an excitation wavelength of 340 nm.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.67, ALogP 6.09, HBA 7, HBD 2, PSA 82.62, QED 0.3