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Compound Detail

CHEMBL3589664

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COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589664
Phase Preclinical
Structure Type MOL
InChI Key UWOGNCRXEQLSQQ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
3.72
ALogP
3
HBA
2
HBD
75.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11FN2O3
MW 310.28
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.48

Activity Summary

IC50 7 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.75 6.75 180.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 6.68 6.68 210.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.5 6.5 320.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.48 6.48 330.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.64 5.64 2300.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.52 5.52 3000.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 180.0 nM 6.75 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK4 IC50 = 210.0 nM 6.68 Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS pept... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 320.0 nM 6.5 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS pe... 25730262
Dual specificity protein kinase CLK1 IC50 = 330.0 nM 6.48 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS pept... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 2300.0 nM 5.64 Inhibition of human recombinant DYRK3 expressed in Escherichia coli using RS pep... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 3000.0 nM 5.52 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS pe... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 8000.0 nM 5.1 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS pep... 25730262

Literature References

PubMed DOI Target Context # Activities
25730262 10.1021/jm501994d Unchecked 3
25730262 10.1021/jm501994d Cyclin-dependent kinase 2 1
25730262 10.1021/jm501994d Cyclin-dependent kinase 5 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
25730262 10.1021/jm501994d Cyclin-dependent kinase 9 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK1 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK2 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK3 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK4 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 3 1

Data from ChEMBL 36 via Core Engine