Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5421587

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)N[C@@H]1CC[C@@H](Nc2cc(C(C)C)nc3ccnn23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421587
Phase Preclinical
Structure Type MOL
InChI Key GXMWDMBAXOODGQ-VXGBXAGGSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.11
ALogP
5
HBA
3
HBD
83.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N6O
MW 316.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.33 7.33 47.0 1
CDK2/Cyclin A1
CHEMBL3038470
 IC50 5.83 5.83 1470.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 5.79 5.79 1620.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.78 5.78 1680.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.61 5.61 2470.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 5.18 5.18 6635.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.03 5.03 9375.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 47.0 nM 7.33 Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP ... 37967851
CDK2/Cyclin A1 IC50 = 1470.0 nM 5.83 Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP a... 37967851
CDK3/Cyclin E IC50 = 1620.0 nM 5.79 Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP a... 37967851
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1680.0 nM 5.78 Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP ... 37967851
CDK1/Cyclin A IC50 = 2470.0 nM 5.61 Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP a... 37967851
CDK6/cyclin D1 IC50 = 6635.0 nM 5.18 Inhibition of human CDK6/Cyclin D1 preincubated for 20 mins followed by 32P-ATP ... 37967851
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 9375.0 nM 5.03 Inhibition of human CDK5/P25 preincubated for 20 mins followed by 32P-ATP additi... 37967851

Literature References

PubMed DOI Target Context # Activities
37967851 10.1021/acs.jmedchem.3c01233 Unchecked 8
37967851 10.1021/acs.jmedchem.3c01233 CDK9/cyclin T1 1
37967851 10.1021/acs.jmedchem.3c01233 CDK1/Cyclin A 1
37967851 10.1021/acs.jmedchem.3c01233 CDK2/Cyclin A1 1
37967851 10.1021/acs.jmedchem.3c01233 CDK3/Cyclin E 1
37967851 10.1021/acs.jmedchem.3c01233 Cyclin-dependent kinase 4/cyclin D1 1
37967851 10.1021/acs.jmedchem.3c01233 Cyclin-dependent kinase 5/CDK5 activator 1 1
37967851 10.1021/acs.jmedchem.3c01233 CDK6/cyclin D1 1
37967851 10.1021/acs.jmedchem.3c01233 Cyclin-dependent kinase 7/ cyclin H 1

Data from ChEMBL 36 via Core Engine