Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4294940

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294940
Phase Preclinical
Structure Type MOL
InChI Key WSYHYLUWICJSJV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.09
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.57
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 C27H30FN7
MW 471.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.97

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 8.96 8.96 1.1 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.06 8.0567 8.8 3
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.82 7.82 15.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.38 6.38 417.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.38 6.38 417.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 442.0 ng.hr.mL-1 Rattus norvegicus
AUC 269.0 ng.hr.mL-1 Rattus norvegicus
AUC 458.0 ng.hr.mL-1 Rattus norvegicus
AUC 382.0 ng.hr.mL-1 Rattus norvegicus
CL 72.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 61.28 nM Rattus norvegicus
F 24.0 % Rattus norvegicus
T1/2 4.8 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 = 1.09 nM 8.96 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 8.78 nM 8.06 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 8.78 nM 8.06 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
Cyclin-dependent kinase 4/cyclin D1 IC50 = 15.0 nM 7.82 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK1/Cyclin A IC50 = 417.0 nM 6.38 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 417.0 nM 6.38 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 417.0 nM 6.38 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 9
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