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Compound Detail

CHEMBL232939

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Cc1cc(N2C(=O)CCCC2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232939
Phase Preclinical
Structure Type MOL
InChI Key DGMWYGXZHPOYKH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
2.93
ALogP
7
HBA
3
HBD
128.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO7
MW 395.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 4400.0 nM 5.36 Inhibition of CDK2 17178224

Literature References

PubMed DOI Target Context # Activities
17178224 10.1016/j.bmcl.2006.12.011 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine