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Compound Detail

CHEMBL48362

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CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48362
Phase Preclinical
Structure Type MOL
InChI Key GOWOIXBMOFKIQJ-YVLHZVERSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.17
ALogP
7
HBA
3
HBD
130.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O6S
MW 430.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.02

Activity Summary

IC50 9 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.73 8.73 1.9 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.05 8.05 9.0 1
Unchecked
CHEMBL612545
 IC50 8.05 7.785 9.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.52 7.52 30.0 3
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.73 5.73 1870.0 1
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1.87 nM 8.73 Inhibition of CDK4/Cyclin D1 (unknown origin) 35485642
Cyclin-dependent kinase 1 IC50 = 9.0 nM 8.05 Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1) 11960485
Unchecked IC50 = 9.0 nM 8.05 Inhibition of CDK1/Cyclin B (unknown origin) 35485642
Cyclin-dependent kinase 2 IC50 = 30.0 nM 7.52 Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2) 15115396
Cyclin-dependent kinase 2 IC50 = 30.0 nM 7.52 Inhibition of cyclin A activated Cyclin-dependent kinase 2 (CDK2) 11960485
Cyclin-dependent kinase 2 IC50 = 30.0 nM 7.52 Inhibition of Cyclin-dependent kinase 2 (CDK2) 12852762
Unchecked IC50 = 30.0 nM 7.52 Inhibition of CDK2/Cyclin E (unknown origin) 35485642
Cyclin-dependent kinase 4 IC50 = 1870.0 nM 5.73 Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4) 11960485
Glycogen synthase kinase-3 IC50 = 3700.0 nM 5.43 inhibition of Glycogen synthase kinase-3 11960485

Literature References

PubMed DOI Target Context # Activities
35485642 10.1021/acs.jmedchem.1c02064 Unchecked 2
15115396 10.1021/jm0304358 Cyclin-dependent kinase 2 1
11960485 10.1021/jm0108348 Cyclin-dependent kinase 1 1
11960485 10.1021/jm0108348 Cyclin-dependent kinase 2 1
11960485 10.1021/jm0108348 Cyclin-dependent kinase 4 1
11960485 10.1021/jm0108348 Glycogen synthase kinase-3 1
11960485 10.1021/jm0108348 Protein kinase C alpha type 1
11960485 10.1021/jm0108348 Vascular endothelial growth factor receptor 2 1
11960485 10.1021/jm0108348 Epidermal growth factor receptor 1
11960485 10.1021/jm0108348 HCT-116 1
12852762 10.1021/jm0205043 Cyclin-dependent kinase 2 1
35485642 10.1021/acs.jmedchem.1c02064 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine