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Compound Detail

CHEMBL3589660

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

Basic Information

ChEMBL ID CHEMBL3589660
Phase Preclinical
Structure Type MOL
InChI Key ABRIIMZXUFHPCH-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

296.7
MW (Da)
4.22
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.55
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 C16H9ClN2O2
MW 296.71
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.44

Activity Summary

IC50 13 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.51 7.36 31.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.4 7.4 40.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.35 7.35 45.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.35 7.35 45.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 7.21 7.21 61.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.89 6.89 130.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.89 6.89 130.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.68 6.68 210.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 4.82 4.82 15000.0 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 = 31.0 nM 7.51 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS pe... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 40.0 nM 7.4 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS pep... 25730262
Dual specificity protein kinase CLK4 IC50 = 45.0 nM 7.35 Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK4 IC50 = 45.0 nM 7.35 Inhibition of human CLK4 34519506
Dual specificity protein kinase CLK2 IC50 = 61.0 nM 7.21 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS pept... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 61.0 nM 7.21 Inhibition of human DYRK1A 34519506
Dual specificity protein kinase CLK1 IC50 = 130.0 nM 6.89 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK1 IC50 = 130.0 nM 6.89 Inhibition of human CLK1 34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 210.0 nM 6.68 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS pe... 25730262
Cyclin-dependent kinase 5 IC50 = 10000.0 nM 5.0 Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 ... 25730262
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of pig CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate after 30... 25730262
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of pig brain GSK3 using GS-1 peptide as substrate after 30 mins by sc... 25730262
Cyclin-dependent kinase 9 IC50 = 15000.0 nM 4.82 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 Dual specificity protein kinase CLK3 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK4 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK1 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK3 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK4 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK2 1
25730262 10.1021/jm501994d Dual specificity protein kinase CLK1 1
25730262 10.1021/jm501994d Cyclin-dependent kinase 9 1
25730262 10.1021/jm501994d Mitogen-activated protein kinase 1 1
25730262 10.1021/jm501994d Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
25730262 10.1021/jm501994d Cyclin-dependent kinase 5 1
25730262 10.1021/jm501994d Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine