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Compound Detail

CHEMBL4284301

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CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284301
Phase Preclinical
Structure Type MOL
InChI Key WISHLJZJMNBRMX-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
6.14
ALogP
6
HBA
1
HBD
66.3
PSA (Ų)
0.48
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 C27H30F2N6
MW 476.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.64

Activity Summary

IC50 12 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 8.76 8.76 1.7 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.05 7.93 9.0 4
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.8 7.8 16.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.14 7.14 72.8 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 7.12 7.12 76.4 3
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.88 6.88 131.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 404.0 ng.hr.mL-1 Rattus norvegicus
AUC 287.0 ng.hr.mL-1 Rattus norvegicus
AUC 447.0 ng.hr.mL-1 Rattus norvegicus
CL 77.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 46.79 nM Rattus norvegicus
F 28.0 % Rattus norvegicus
T1/2 7.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 1.74 nM 8.76 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 1.74 nM 8.76 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 9.0 nM 8.05 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 12.9 nM 7.89 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 12.9 nM 7.89 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 12.9 nM 7.89 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 16.0 nM 7.8 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
Serine/threonine-protein kinase pim-1 IC50 = 72.8 nM 7.14 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 76.4 nM 7.12 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 76.4 nM 7.12 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 76.4 nM 7.12 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 131.0 nM 6.88 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857

Literature References

PubMed DOI Target Context # Activities
29247857 10.1016/j.ejmech.2017.12.003 Rattus norvegicus 8
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