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Compound Detail

CHEMBL3895532

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CC(=O)c1c(C)c2cnc(NC3CC(O)CCN3c3cccnc3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895532
Phase Preclinical
Structure Type MOL
InChI Key YRMZFPLNRCXCSY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.21
ALogP
9
HBA
2
HBD
113.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O3
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 19.0 nM 7.72 Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr... -

Data from ChEMBL 36 via Core Engine