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Compound Detail

CHEMBL3589665

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

Basic Information

ChEMBL ID CHEMBL3589665
Phase Preclinical
Structure Type MOL
InChI Key WXMYTQDKBPDSSR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

326.7
MW (Da)
4.23
ALogP
3
HBA
2
HBD
75.2
PSA (Ų)
0.58
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 C17H11ClN2O3
MW 326.74
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 7 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.64 7.64 23.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.6 7.6 25.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.48 7.48 33.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.17 7.17 68.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.41 6.41 390.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.0 6.0 1000.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 23.0 nM 7.64 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS pe... 25730262
Dual specificity protein kinase CLK1 IC50 = 25.0 nM 7.6 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS pept... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 33.0 nM 7.48 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS pep... 25730262
Dual specificity protein kinase CLK4 IC50 = 68.0 nM 7.17 Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK2 IC50 = 390.0 nM 6.41 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS pept... 25730262
Cyclin-dependent kinase 9 IC50 = 1000.0 nM 6.0 Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1000.0 nM 6.0 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS pe... 25730262

Literature References

PubMed DOI Target Context # Activities
25730262 10.1021/jm501994d Unchecked 2
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