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Compound Detail

CHEMBL141018

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CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141018
Phase Preclinical
Structure Type MOL
InChI Key DIFKCOBOSFUEIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.15
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N5O2
MW 449.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D
CHEMBL2095942
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D IC50 = 4.0 nM 8.4 Inhibition of Cyclin-dependent kinase 4-cyclin D 11101352

Literature References

PubMed DOI Target Context # Activities
11101352 10.1021/jm000271k Cyclin-dependent kinase 4/cyclin D 1
18468903 10.1016/j.bmc.2008.04.048 Unchecked 1

Data from ChEMBL 36 via Core Engine