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Compound Detail

CHEMBL4280423

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CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280423
Phase Preclinical
Structure Type MOL
InChI Key IDNJKMAZNUUVIO-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.74
ALogP
7
HBA
2
HBD
78.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F2N7
MW 463.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.52 8.4975 3.0 4
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 8.34 8.34 4.6 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.36 7.36 44.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 7.08 7.08 84.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 7.08 7.08 83.8 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.34 6.34 461.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 256.0 ng.hr.mL-1 Rattus norvegicus
AUC 145.0 ng.hr.mL-1 Rattus norvegicus
AUC 270.0 ng.hr.mL-1 Rattus norvegicus
CL 125.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 38.83 nM Rattus norvegicus
F 23.0 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 3.0 nM 8.52 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 3.26 nM 8.49 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 3.26 nM 8.49 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 3.26 nM 8.49 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 4.58 nM 8.34 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 4.58 nM 8.34 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 44.0 nM 7.36 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK1/Cyclin A IC50 = 84.0 nM 7.08 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 83.8 nM 7.08 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 83.8 nM 7.08 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 83.8 nM 7.08 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 461.0 nM 6.34 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