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Compound Detail

CHEMBL5440829

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CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440829
Phase Preclinical
Structure Type MOL
InChI Key AIOFXERAXQYANK-UWVGGRQHSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
2.80
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20ClN5
MW 293.80
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.16 7.16 69.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.58 6.58 265.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 6.45 6.45 353.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 6.02 6.02 963.0 1
CDK2/Cyclin A1
CHEMBL3038470
 IC50 5.99 5.99 1032.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.64 5.64 2295.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.41 5.41 3925.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 4.0 nM 8.4 Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP ... 37967851
Cyclin-dependent kinase 4/cyclin D1 IC50 = 69.0 nM 7.16 Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP ... 37967851
Cyclin-dependent kinase 7/ cyclin H IC50 = 265.0 nM 6.58 Inhibition of human CDK7/Cyclin H preincubated for 20 mins followed by 32P-ATP a... 37967851
CDK3/Cyclin E IC50 = 353.0 nM 6.45 Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP a... 37967851
CDK6/cyclin D1 IC50 = 963.0 nM 6.02 Inhibition of human CDK6/Cyclin D1 preincubated for 20 mins followed by 32P-ATP ... 37967851
CDK2/Cyclin A1 IC50 = 1032.0 nM 5.99 Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP a... 37967851
CDK1/Cyclin A IC50 = 2295.0 nM 5.64 Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP a... 37967851
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3925.0 nM 5.41 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 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
37967851 10.1021/acs.jmedchem.3c01233 CDK8/Cyclin C 1

Data from ChEMBL 36 via Core Engine