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Compound Detail

CHEMBL3589661

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O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589661
Phase Preclinical
Structure Type MOL
InChI Key PCUWPDUAQBAWHT-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
4.33
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9BrN2O2
MW 341.16
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.20

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.8 7.8 16.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.7 7.7 20.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.5 7.5 32.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.46 7.46 35.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 7.26 7.26 55.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.1 7.1 80.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 16.0 nM 7.8 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS pep... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 20.0 nM 7.7 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS pe... 25730262
Dual specificity protein kinase CLK1 IC50 = 32.0 nM 7.5 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK4 IC50 = 35.0 nM 7.46 Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK2 IC50 = 55.0 nM 7.26 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS pept... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 80.0 nM 7.1 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS pe... 25730262
Cyclin-dependent kinase 9 IC50 = 160.0 nM 6.8 Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide... 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