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Compound Detail

CHEMBL4281514

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CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281514
Phase Preclinical
Structure Type MOL
InChI Key SSIDJRGNBKXDGV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.09
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29F2N7
MW 477.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.02

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 9.0 8.7067 1.0 3
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 9.0 9.0 1.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.22 8.22 6.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.82 6.82 153.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.72 6.72 190.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 496.0 ng.hr.mL-1 Rattus norvegicus
AUC 504.0 ng.hr.mL-1 Rattus norvegicus
CL 69.2 mL.min-1.kg-1 Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 1.0 nM 9.0 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 1.0 nM 9.0 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 2.74 nM 8.56 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 2.74 nM 8.56 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 6.0 nM 8.22 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK1/Cyclin A IC50 = 153.0 nM 6.82 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 190.0 nM 6.72 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 190.0 nM 6.72 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -

Literature References

PubMed DOI Target Context # Activities
29247857 10.1016/j.ejmech.2017.12.003 Rattus norvegicus 5
29247857 10.1016/j.ejmech.2017.12.003 Unchecked 1
29247857 10.1016/j.ejmech.2017.12.003 CDK1/Cyclin A 1
29247857 10.1016/j.ejmech.2017.12.003 Cyclin-dependent kinase 4/cyclin D1 1
29247857 10.1016/j.ejmech.2017.12.003 CDK6/cyclin D3 1

Data from ChEMBL 36 via Core Engine