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Compound Detail

CHEMBL334881

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CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334881
Phase Preclinical
Structure Type MOL
InChI Key KMOIDYHHPHGHBT-MEDUHNTESA-N
12
Targets
18
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
3.79
ALogP
7
HBA
3
HBD
94.1
PSA (Ų)
0.58
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 C21H20ClNO5S
MW 433.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.49

Activity Summary

IC50 18 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.96 6.3767 110.0 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.8 6.8 160.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.82 5.82 1500.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.68 5.68 2100.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 5.68 5.52 2100.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.68 5.68 2100.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.79 4.79 16200.0 2
Protein kinase C (PKC)
CHEMBL2094266
 IC50 4.79 4.79 16100.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 4.79 4.79 16200.0 1
PC-3
CHEMBL390
 IC50 4.7 4.7 20000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B1 IC50 = 110.0 nM 6.96 Inhibition of Cyclin-dependent kinase 1-cyclin B1 11063609
Cyclin-dependent kinase 1/cyclin B1 IC50 = 110.0 nM 6.96 Inhibition of human GST-tagged CDK1/cyclin B1 expressed in baculovirus after 45 ... 30733087
Cyclin-dependent kinase 1 IC50 = 110.0 nM 6.96 Inhibition of GST-tagged human CDK1 expressed in baculovirus expression system u... 35235745
Unchecked IC50 = 160.0 nM 6.8 Inhibition of Cyclin-dependent kinase 1-cyclin A 11063609
Cyclin-dependent kinase 2/cyclin A IC50 = 1500.0 nM 5.82 Inhibition of Cyclin-dependent kinase 2-cyclin A 11063609
Cyclin-dependent kinase 2/cyclin E IC50 = 2100.0 nM 5.68 Inhibition of Cyclin-dependent kinase 2-cyclin E 11063609
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2100.0 nM 5.68 Inhibition of human GST-tagged CDK2/cyclinE expressed in baculovirus after 45 mi... 30733087
Cyclin-dependent kinase 2 IC50 = 2100.0 nM 5.68 Inhibition of GST-tagged human CDK2 expressed in baculovirus expression system u... 35235745
Cyclin-dependent kinase 2/cyclin E IC50 = 4400.0 nM 5.36 Inhibition of Cyclin-dependent kinase 2-cyclin E 11063609
Cyclin-dependent kinase 1/cyclin B1 IC50 = 6100.0 nM 5.21 Inhibition of Cyclin-dependent kinase 1-cyclin B1 11063609
Cyclin-dependent kinase 4/cyclin D1 IC50 = 16200.0 nM 4.79 Inhibition of Cyclin-dependent kinase 4-cyclin D1 11063609
Protein kinase C (PKC) IC50 = 16100.0 nM 4.79 Inhibition of rat brain PKC kinase 11063609
Cyclin-dependent kinase 4/cyclin D1 IC50 = 16200.0 nM 4.79 Inhibition of human GST-tagged CDK4/cyclin D1 expressed in baculovirus after 1 h... 30733087
Cyclin-dependent kinase 4 IC50 = 16200.0 nM 4.79 Inhibition of GST-tagged human CDK4 expressed in baculovirus expression system u... 35235745
PC-3 IC50 = 20000.0 nM 4.7 Inhibition of PC3 cell clonogenic assay 11063609
MIA PaCa-2 IC50 = 30000.0 nM 4.52 Inhibition of Mia PaCa-2 cell clonogenic assay 11063609

Literature References

PubMed DOI Target Context # Activities
11063609 10.1021/jm000231g Unchecked 3
11063609 10.1021/jm000231g Cyclin-dependent kinase 2/cyclin E 2
11063609 10.1021/jm000231g Cyclin-dependent kinase 4/cyclin D1 2
11063609 10.1021/jm000231g Cyclin-dependent kinase 1/cyclin B1 2
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 4 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 2 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 1 1
30733087 10.1016/j.bmc.2019.01.027 Cyclin-dependent kinase 4/cyclin D1 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 1/cyclin B1 1
11063609 10.1021/jm000231g MIA PaCa-2 1
11063609 10.1021/jm000231g PC-3 1
11063609 10.1021/jm000231g A2780 1
11063609 10.1021/jm000231g HCT-116 1
11063609 10.1021/jm000231g Epidermal growth factor receptor 1
11063609 10.1021/jm000231g Protein kinase C (PKC) 1
11063609 10.1021/jm000231g Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine