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

CHEMBL4287743

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=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287743
Phase Preclinical
Structure Type MOL
InChI Key IIJWYFPAKYPUIM-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
4.59
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31F2N7O
MW 519.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.05

Activity Summary

IC50 8 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 9.02 9.02 1.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.22 8.2133 6.0 3
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.77 7.77 17.0 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.48 6.48 328.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.48 6.48 328.0 2

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 = 0.96 nM 9.02 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 6.0 nM 8.22 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 6.24 nM 8.21 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 6.24 nM 8.21 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 17.0 nM 7.77 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK1/Cyclin A IC50 = 328.0 nM 6.48 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 328.0 nM 6.48 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 328.0 nM 6.48 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 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