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Compound Detail

CHEMBL4288165

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CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288165
Phase Preclinical
Structure Type MOL
InChI Key BTTJTCLIZBSDNP-UHFFFAOYSA-N
8
Targets
18
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
6.68
ALogP
6
HBA
1
HBD
66.3
PSA (Ų)
0.42
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32F2N6
MW 502.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.80

Activity Summary

IC50 18 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.42 8.416 3.8 5
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1
CHEMBL3885554
 IC50 8.35 8.35 4.5 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.22 8.22 6.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.82 7.82 15.1 2
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 7.24 7.24 57.2 3
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.41 6.41 394.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.97 5.97 1071.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 5.97 5.97 1071.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 2254.0 ng.hr.mL-1 Rattus norvegicus
AUC 1979.0 ng.hr.mL-1 Rattus norvegicus
AUC 3191.0 ng.hr.mL-1 Rattus norvegicus
CL 10.8 mL.min-1.kg-1 Rattus norvegicus
Cmax 284.51 nM Rattus norvegicus
F 35.0 % Rattus norvegicus
T1/2 13.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 3.78 nM 8.42 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 3.78 nM 8.42 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 3.78 nM 8.42 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 3.78 nM 8.42 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 4.0 nM 8.4 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 IC50 = 4.46 nM 8.35 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
Serine/threonine-protein kinase pim-1 IC50 = 15.1 nM 7.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 15.1 nM 7.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 57.2 nM 7.24 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 57.2 nM 7.24 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 57.2 nM 7.24 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 394.0 nM 6.41 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 1071.0 nM 5.97 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 1071.0 nM 5.97 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1071.0 nM 5.97 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1071.0 nM 5.97 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1071.0 nM 5.97 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 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