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Compound Detail

CHEMBL3589674

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COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589674
Phase Preclinical
Structure Type MOL
InChI Key VCFPJHJKTXRDGD-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

402.8
MW (Da)
5.90
ALogP
3
HBA
2
HBD
75.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15ClN2O3
MW 402.84
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 7.52 7.52 30.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.39 7.39 41.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.1 7.1 79.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.66 6.66 220.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.29 6.29 510.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.72 5.72 1900.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 30.0 nM 7.52 Inhibition of human recombinant DYRK3 expressed in Escherichia coli using RS pep... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 41.0 nM 7.39 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS pe... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 79.0 nM 7.1 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS pep... 25730262
Dual specificity protein kinase CLK1 IC50 = 220.0 nM 6.66 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS pept... 25730262
Dual specificity protein kinase CLK2 IC50 = 510.0 nM 6.29 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS pept... 25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1900.0 nM 5.72 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS pe... 25730262
Cyclin-dependent kinase 9 IC50 = 3100.0 nM 5.51 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