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Compound Detail

CHEMBL3953207

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CCOC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3953207
Phase Preclinical
Structure Type MOL
InChI Key CKAATXLOPOIZQJ-UHFFFAOYSA-N
Parent Compound CHEMBL366018
Active Moiety CHEMBL366018
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
2.63
ALogP
10
HBA
2
HBD
114.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClN7O3
MW 500.00
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.22 6.22 595.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 595.0 nM 6.22 Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr... -

Data from ChEMBL 36 via Core Engine