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Compound Detail

CHEMBL232743

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Cc1cc(N2C(=O)CCC2=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232743
Phase Preclinical
Structure Type MOL
InChI Key CBJSWSPZVPRGHX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.3
MW (Da)
2.54
ALogP
7
HBA
3
HBD
128.3
PSA (Ų)
0.46
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 C20H15NO7
MW 381.34
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.57

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 1500.0 nM 5.82 Inhibition of CDK2 17178224

Literature References

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

Data from ChEMBL 36 via Core Engine