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

CHEMBL4291740

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(N5CCNCC5)cn4)ncc3F)cc2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291740
Phase Preclinical
Structure Type MOL
InChI Key GBYGWVVFPYTZJX-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.35
ALogP
7
HBA
2
HBD
78.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F2N7
MW 449.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.93

Activity Summary

IC50 11 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.37 7.37 43.0 4
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.66 6.66 220.0 1
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 6.61 6.61 245.0 2
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.65 5.65 2224.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 5.65 5.65 2224.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 43.0 nM 7.37 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 43.0 nM 7.37 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 43.0 nM 7.37 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 43.0 nM 7.37 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 220.0 nM 6.66 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 245.0 nM 6.61 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 245.0 nM 6.61 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 2224.0 nM 5.65 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 2224.0 nM 5.65 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 2224.0 nM 5.65 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 2224.0 nM 5.65 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 CDK6/cyclin D3 1

Data from ChEMBL 36 via Core Engine