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Compound Detail

CHEMBL4289350

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CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289350
Phase Preclinical
Structure Type MOL
InChI Key NSFWLIYQFQEQDW-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
5.62
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33F2N7
MW 517.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.00

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.7 7.5 2.0 4
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.92 7.92 12.0 1
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 7.3 7.3 50.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.7 6.7 198.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 5.78 5.78 1678.0 3
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.65 5.65 2239.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 670.0 ng.hr.mL-1 Rattus norvegicus
AUC 813.0 ng.hr.mL-1 Rattus norvegicus
AUC 686.0 ng.hr.mL-1 Rattus norvegicus
AUC 827.0 ng.hr.mL-1 Rattus norvegicus
CL 171.4 mL.min-1.g-1 Mus musculus
CL 48.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 148.95 nM Rattus norvegicus
F 48.0 % Rattus norvegicus
T1/2 0.135 hr Mus musculus
T1/2 4.6 hr Rattus norvegicus
T1/2 3.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 2.0 nM 8.7 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
Cyclin-dependent kinase 4/cyclin D1 IC50 = 12.0 nM 7.92 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 50.0 nM 7.3 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 50.0 nM 7.3 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 79.1 nM 7.1 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 79.1 nM 7.1 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 79.1 nM 7.1 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 198.0 nM 6.7 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1678.0 nM 5.78 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1678.0 nM 5.78 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 1678.0 nM 5.78 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 2239.0 nM 5.65 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 10
29247857 10.1016/j.ejmech.2017.12.003 ADMET 4
29247857 10.1016/j.ejmech.2017.12.003 CDK6/cyclin D3 1
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

Data from ChEMBL 36 via Core Engine