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Compound Detail

CHEMBL5428750

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COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428750
Phase Preclinical
Structure Type MOL
InChI Key PBVAHEBIEXXNNA-CRMJKIRDSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
1.89
ALogP
6
HBA
2
HBD
81.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O4
MW 345.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 9.0 9.0 1.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.3 8.3 5.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.87 7.87 13.5 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 1.0 nM 9.0 Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 5.0 nM 8.3 Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity protein kinase CLK4 IC50 = 13.5 nM 7.87 Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 23.0 nM 7.64 Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674

Literature References

PubMed DOI Target Context # Activities
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity protein kinase CLK1 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity protein kinase CLK4 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1

Data from ChEMBL 36 via Core Engine