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Compound Detail

CHEMBL286721

AMINOPURVALANOL
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CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286721
Name AMINOPURVALANOL
Phase Preclinical
Structure Type MOL
InChI Key RAMROQQYRRQPDL-HNNXBMFYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
3.82
ALogP
8
HBA
4
HBD
113.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClN7O
MW 403.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

IC50 6 meas. best 7.7
EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 7.5525 20.0 4
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.48 7.47 33.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.0 nM 7.7 Inhibition of Cdk5/p35 18077363
Unchecked IC50 = 28.0 nM 7.55 Inhibition of cdk2/cyclin E 18077363
Cyclin-dependent kinase 1/cyclin B IC50 = 33.0 nM 7.48 In vitro inhibitory activity against Cyclin-dependent kinase 1-cyclin B complex ... 10753466
Unchecked IC50 = 33.0 nM 7.48 Inhibition of Cdk1/cyclin B 18077363
Unchecked IC50 = 33.0 nM 7.48 Inhibition Cdk2/cyclin A 18077363
Cyclin-dependent kinase 1/cyclin B IC50 = 35.0 nM 7.46 In vitro inhibitory activity against Cyclin-dependent kinase 1-cyclin B complex ... 10753466
Dual specificity protein kinase CLK1 EC50 = 12000.0 nM 4.92 Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as ... 28049589

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
18077363 10.1073/pnas.0708800104 Unchecked 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek6 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
10753466 10.1021/jm9911130 Cyclin-dependent kinase 1/cyclin B 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
23398362 10.1042/bj20121418 Dual specificity mitogen-activated protein kinase kinase 1 2

Data from ChEMBL 36 via Core Engine