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Compound Detail

CHEMBL23254

PURVALANOL B
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CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23254
Name PURVALANOL B
Phase Preclinical
Structure Type MOL
InChI Key ZKDXRFMOHZVXSG-HNNXBMFYSA-N
16
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.9
MW (Da)
3.93
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H25ClN6O3
MW 432.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 25 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.22 8.22 6.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 8.22 8.22 6.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 8.22 8.22 6.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 8.22 8.22 6.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.22 8.135 6.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 IC50 8.22 7.23 6.0 3
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.05 8.05 9.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.96 6.925 11.0 2
Cdc2
CHEMBL5124
 IC50 7.3 6.95 50.0 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.29 6.53 51.0 2
Cyclin-dependent kinase 1
CHEMBL5213
 IC50 5.92 5.92 1200.0 1
Insulin receptor
CHEMBL1981
 IC50 5.66 5.66 2200.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 5.48 5.48 3300.0 2
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 5.42 5.42 3800.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 6.0 nM 8.22 Inhibition of Cyclin A-cyclin-dependent kinase 2 12036347
Cyclin-dependent kinase 1/cyclin B IC50 = 6.0 nM 8.22 In vitro inhibitory activity against Cyclin-dependent kinase 1-cyclin B complex ... 10753466
Cyclin-dependent kinase 1/cyclin B1 IC50 = 6.0 nM 8.22 Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 ... 9677190
Cyclin-dependent kinase 2 IC50 = 6.0 nM 8.22 Inhibition of human cdk2/cyclin A 9677190
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 6.0 nM 8.22 Inhibition of human cdk5/p35 9677190
Unchecked IC50 = 6.0 nM 8.22 Inhibition of recombinant Cdc2/CycB (unknown origin) 35868123
CDK2/Cyclin A2 IC50 = 6.0 nM 8.22 Inhibition of recombinant CDK2/CycA (unknown origin) 35868123
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 6.0 nM 8.22 Inhibition of recombinant CDK5/p35 (unknown origin) 35868123
Cyclin-dependent kinase 1/cyclin B IC50 = 6.0 nM 8.22 Inhibition of cyclin dependent kinase 1-cyclinB 12036347
Cyclin-dependent kinase 2/cyclin E IC50 = 9.0 nM 8.05 Inhibition of Cyclin E-cyclin-dependent kinase 2 12036347
Cyclin-dependent kinase 2 IC50 = 9.0 nM 8.05 Inhibition of human cdk2/cyclin E 9677190
Unchecked IC50 = 9.0 nM 8.05 Inhibition of recombinant CDK2/CycE (unknown origin) 35868123
BDNF/NT-3 growth factors receptor IC50 = 11.0 nM 7.96 Inhibition of TrkB (unknown origin) -
Cdc2 IC50 = 50.0 nM 7.3 Inhibition of starfish cdc2/cyclin B assessed as [32P] incorporation in histone ... 9677190
High affinity nerve growth factor receptor IC50 = 51.0 nM 7.29 Inhibition of TrkA (unknown origin) -
Cdc2 IC50 = 250.0 nM 6.6 Inhibition of starfish cdc2/cyclin B assessed as [32P] incorporation in histone ... 9677190
Cyclin-dependent kinase 1 IC50 = 1200.0 nM 5.92 Inhibition of Saccharomyces cerevisiae cdc28 9677190
BDNF/NT-3 growth factors receptor IC50 = 1300.0 nM 5.89 Inhibition of TrkB (unknown origin) by cell-based assay -
High affinity nerve growth factor receptor IC50 = 1710.0 nM 5.77 Inhibition of TrkA (unknown origin) by cell-based assay -
Insulin receptor IC50 = 2200.0 nM 5.66 Inhibition of human insulin receptor 9677190

Literature References

PubMed DOI Target Context # Activities
9677190 10.1126/science.281.5376.533 Unchecked 5
21440449 10.1016/j.bmc.2011.02.052 MDA-MB-231 4
- 10.6019/CHEMBL5303304 U2OS 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.1039/C2MD00271J High affinity nerve growth factor receptor 3
21440449 10.1016/j.bmc.2011.02.052 MCF7 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1039/C2MD00271J MDCK 2
9677190 10.1126/science.281.5376.533 Cyclin-dependent kinase 2 2
9677190 10.1126/science.281.5376.533 Cdc2 2
- 10.6019/CHEMBL5303304 Fibroblast 2
35868123 10.1016/j.ejmech.2022.114603 Unchecked 2
- 10.1039/C2MD00271J BDNF/NT-3 growth factors receptor 2
21440449 10.1016/j.bmc.2011.02.052 Cyclin-dependent kinase 5/CDK5 activator 1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5303304 HEK-293T 2
9677190 10.1126/science.281.5376.533 Protein kinase C beta type 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
12036347 10.1021/jm011002c Mitogen-activated protein kinase 3 1
12036347 10.1021/jm011002c Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine