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Compound Detail

CHEMBL3907135

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CC(=O)c1c(C)c2cnc(NC3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3907135
Phase Preclinical
Structure Type MOL
InChI Key YQYGCYQOZVFSJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.24
ALogP
8
HBA
1
HBD
93.0
PSA (Ų)
0.59
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 C25H30N6O2
MW 446.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 5.0 nM 8.3 Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr... -

Data from ChEMBL 36 via Core Engine