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Compound Detail

CHEMBL4454328

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CCC(CO)Sc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454328
Phase Preclinical
Structure Type MOL
InChI Key QGPCQVPMZJZNRS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
5.01
ALogP
7
HBA
3
HBD
99.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6OS
MW 448.60
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 150.0 nM 6.82 Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculoviru... 30943029

Literature References

PubMed DOI Target Context # Activities
30943029 10.1021/acs.jmedchem.9b00189 Unchecked 2
30943029 10.1021/acs.jmedchem.9b00189 Cyclin-dependent kinase 2/cyclin E1 1
30943029 10.1021/acs.jmedchem.9b00189 HT 1

Data from ChEMBL 36 via Core Engine