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Compound Detail

CHEMBL1922219

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CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1922219
Phase Preclinical
Structure Type MOL
InChI Key SCACHXWSWJBIHG-HIFRSBDPSA-N
11
Targets
19
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
2.99
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N7O
MW 369.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 19 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.0 7.76 10.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.52 7.24 30.0 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.16 7.16 70.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.05 7.005 90.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.05 7.01 90.0 2
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.28 6.28 520.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.28 6.02 520.0 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.96 5.81 1100.0 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.32 5.245 4800.0 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 5.21 5.21 6200.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 110102.06 ng.hr.mL-1 Mus musculus
CL 0.009 L/hr Mus musculus
Cmax 268000.0 nM Mus musculus
F 15.0 % Mus musculus
T1/2 2.8 hr Mus musculus
Vd 0.013 l Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 10.0 nM 8.0 Inhibition of CDK2/cyclin E1 (unknown origin) 38564299
Cyclin-dependent kinase 2/cyclin E1 IC50 = 30.0 nM 7.52 Inhibition of CDK2/cyclin E 21982796
Cyclin-dependent kinase 2 IC50 = 30.0 nM 7.52 Kinase Assay: The compounds from the examples below were investigated for their ... -
Cyclin-dependent kinase 5 IC50 = 70.0 nM 7.16 Inhibition of CDK5 (unknown origin) 35814933
Cyclin-dependent kinase 9 IC50 = 90.0 nM 7.05 Inhibition of CDK9 (unknown origin) 35814933
CDK9/cyclin T1 IC50 = 90.0 nM 7.05 Inhibition of CDK9/cyclin T1 (unknown origin) 38564299
Cyclin-dependent kinase 9 IC50 = 107.0 nM 6.97 Inhibition of CDK9 in human HT29 cells assessed as reduction in RNA polymerase 2... 21982796
CDK9/cyclin T1 IC50 = 110.0 nM 6.96 Inhibition of CDK9/cyclin T1 21982796
Cyclin-dependent kinase 2 IC50 = 110.0 nM 6.96 Inhibition of CDK2 (unknown origin) 35814933
Cyclin-dependent kinase 7 IC50 = 520.0 nM 6.28 Inhibition of CDK7 (unknown origin) 35814933
CDK7/Cyclin H/MNAT1 IC50 = 520.0 nM 6.28 Inhibition of CDK7/CycH/MAT1 (unknown origin) 38564299
Cyclin-dependent kinase 1 IC50 = 1100.0 nM 5.96 Inhibition of CDK1 (unknown origin) 35814933
Cyclin-dependent kinase 7 IC50 = 1300.0 nM 5.89 Inhibition of CDK7 in human HT29 cells assessed as reduction in RNA polymerase 2... 21982796
Cyclin-dependent kinase 7 IC50 = 1300.0 nM 5.89 Kinase Assay: The compounds from the examples below were investigated for their ... -
Cyclin-dependent kinase 1 IC50 = 2200.0 nM 5.66 Kinase Assay: The compounds from the examples below were investigated for their ... -
Cyclin-dependent kinase 4 IC50 = 4800.0 nM 5.32 Inhibition of CDK4 (unknown origin) 35814933
Cyclin-dependent kinase 6 IC50 = 6200.0 nM 5.21 Inhibition of CDK6 (unknown origin) 35814933
Cyclin-dependent kinase 4 IC50 = 6800.0 nM 5.17 Kinase Assay: The compounds from the examples below were investigated for their ... -
Mitogen-activated protein kinase 1 IC50 = 20000.0 nM 4.7 Kinase Assay: The compounds from the examples below were investigated for their ... -

Literature References

PubMed DOI Target Context # Activities
21982796 10.1016/j.bmc.2011.08.051 Mus musculus 7
21982796 10.1016/j.bmc.2011.08.051 HT-29 4
21982796 10.1016/j.bmc.2011.08.051 HCT-116 2
35814933 10.1039/d2md00040g Cyclin-dependent kinase 9 1
38564299 10.1021/acs.jmedchem.4c00312 Cyclin-dependent kinase 2/cyclin E1 1
38564299 10.1021/acs.jmedchem.4c00312 CDK7/Cyclin H/MNAT1 1
38564299 10.1021/acs.jmedchem.4c00312 CDK9/cyclin T1 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 7 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 5 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 4 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 2 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 1 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 2/cyclin E1 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 6 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 9 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 7 1
21982796 10.1016/j.bmc.2011.08.051 No relevant target 1
21982796 10.1016/j.bmc.2011.08.051 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine