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Compound Detail

CHEMBL3977079

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CCOCc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3977079
Phase Preclinical
Structure Type MOL
InChI Key AFNOMJNGXFOVCJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.42
ALogP
9
HBA
1
HBD
94.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N6O3
MW 450.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 18.0 nM 7.75 Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr... -

Data from ChEMBL 36 via Core Engine