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Compound Detail

CHEMBL4285830

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CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285830
Phase Preclinical
Structure Type MOL
InChI Key OLFNLUGZKOQDEV-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
5.95
ALogP
6
HBA
2
HBD
75.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F2N6
MW 474.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.47

Activity Summary

IC50 12 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 9.41 9.4075 0.4 4
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.65 8.65 2.2 1
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 8.59 8.59 2.6 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.1 8.1 8.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.49 6.49 327.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.49 6.49 327.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1198.0 ng.hr.mL-1 Rattus norvegicus
AUC 867.0 ng.hr.mL-1 Rattus norvegicus
AUC 1366.0 ng.hr.mL-1 Rattus norvegicus
CL 24.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 130.86 nM Rattus norvegicus
F 29.0 % Rattus norvegicus
T1/2 8.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 0.39 nM 9.41 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 0.39 nM 9.41 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 0.39 nM 9.41 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 0.4 nM 9.4 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
Serine/threonine-protein kinase pim-1 IC50 = 2.22 nM 8.65 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 2.56 nM 8.59 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 2.56 nM 8.59 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 8.0 nM 8.1 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK1/Cyclin A IC50 = 327.0 nM 6.49 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 327.0 nM 6.49 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 327.0 nM 6.49 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 327.0 nM 6.49 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