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Compound Detail

CHEMBL133498

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CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133498
Phase Preclinical
Structure Type MOL
InChI Key PKSFLOGCPXWJIU-MEDUHNTESA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
3.43
ALogP
7
HBA
3
HBD
103.4
PSA (Ų)
0.60
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 C21H20ClNO6
MW 417.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.91

Activity Summary

IC50 9 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.89 6.89 130.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.89 6.89 130.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.68 5.68 2110.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 5.68 5.68 2110.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.68 5.68 2110.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.21 5.21 6150.0 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.21 5.21 6150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B1 IC50 = 130.0 nM 6.89 Inhibition of Cyclin-dependent kinase 1-cyclin B1 11063609
Cyclin-dependent kinase 1 IC50 = 130.0 nM 6.89 Inhibition of CDK1 16584130
Cyclin-dependent kinase 1/cyclin B1 IC50 = 130.0 nM 6.89 Inhibition of human GST-tagged CDK1/cyclin B1 expressed in baculovirus after 45 ... 30733087
Cyclin-dependent kinase 2/cyclin E IC50 = 2110.0 nM 5.68 Inhibition of Cyclin-dependent kinase 2-cyclin E 11063609
Cyclin-dependent kinase 2 IC50 = 2110.0 nM 5.68 Inhibition of CDK2 16584130
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2110.0 nM 5.68 Inhibition of human GST-tagged CDK2/cyclinE expressed in baculovirus after 45 mi... 30733087
Cyclin-dependent kinase 4/cyclin D1 IC50 = 6150.0 nM 5.21 Inhibition of Cyclin-dependent kinase 4-cyclin D1 11063609
Cyclin-dependent kinase 4 IC50 = 6150.0 nM 5.21 Inhibition of CDK4 16584130
Cyclin-dependent kinase 4/cyclin D1 IC50 = 6150.0 nM 5.21 Inhibition of human GST-tagged CDK4/cyclin D1 expressed in baculovirus after 1 h... 30733087

Literature References

PubMed DOI Target Context # Activities
11063609 10.1021/jm000231g Unchecked 2
11063609 10.1021/jm000231g Cyclin-dependent kinase 1/cyclin B1 1
11063609 10.1021/jm000231g Cyclin-dependent kinase 2/cyclin E 1
11063609 10.1021/jm000231g Cyclin-dependent kinase 4/cyclin D1 1
11063609 10.1021/jm000231g Protein kinase C (PKC) 1
11063609 10.1021/jm000231g Epidermal growth factor receptor 1
16584130 10.1208/aapsj080125 Cyclin-dependent kinase 4 1
16584130 10.1208/aapsj080125 Cyclin-dependent kinase 2 1
16584130 10.1208/aapsj080125 Cyclin-dependent kinase 1 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 1/cyclin B1 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 2/cyclin E1 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine