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Compound Detail

CHEMBL1236620

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CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236620
Phase Preclinical
Structure Type MOL
InChI Key CXJCGSPAPOTTSF-VURMDHGXSA-N
6
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
3.48
ALogP
5
HBA
1
HBD
81.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C15H13Cl2N3O2
MW 338.19
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

IC50 20 meas. best 8.1
Kd 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 Kd 8.55 8.55 2.8 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 8.1 7.6833 8.0 6
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.83 7.83 14.8 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.7 7.1067 20.0 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.67 7.3767 21.5 6
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.09 6.91 81.2 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Kd 6.96 6.96 108.6 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 6.28 6.145 530.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 Kd = 2.789 nM 8.55 Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea... 36876904
Dual specificity protein kinase CLK1 IC50 = 8.0 nM 8.1 Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVRRR... 33422908
Dual specificity protein kinase CLK1 IC50 = 12.6 nM 7.9 Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin ... 36876904
Dual specificity protein kinase CLK1 IC50 = 13.5 nM 7.87 Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK4 IC50 = 14.8 nM 7.83 Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK1 IC50 = 19.7 nM 7.71 Inhibition of CLK1 (unknown origin) using AFRREWSPGKEAKK peptide substrate 36780830
Dual specificity protein kinase CLK1 IC50 = 20.0 nM 7.7 Inhibition of human recombinant CLK1 (148 to 484 amino acids) expressed in Esche... 23642479
Dual specificity protein kinase CLK2 IC50 = 20.0 nM 7.7 Inhibition of CLK2 (unknown origin) 35863237
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 21.5 nM 7.67 Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKt... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 28.1 nM 7.55 Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f... 36876904
Dual specificity protein kinase CLK2 IC50 = 49.6 nM 7.3 Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 55.0 nM 7.26 Inhibition of DYRK1A (unknown origin) using YRASPSRPESPRPPA-amide as substrate p... 29985601
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 55.2 nM 7.26 Inhibition of DYRK1A (unknown origin) using YRASPSRPESPRPPA peptide substrate 36780830
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 55.0 nM 7.26 Inhibition of DYRK1A (unknown origin) 35863237
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 55.0 nM 7.26 Inhibition of DYRK1A (unknown origin) using YRASPSRPESPRPPA-NH2 as substrate pre... 23642479
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 81.2 nM 7.09 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKt... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Kd = 108.63 nM 6.96 Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m... 36876904
Dual specificity protein kinase CLK1 IC50 = 150.0 nM 6.82 Inhibition of CLK1 (unknown origin) using ULight MBP peptide as substrate incuba... 28232751
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 186.6 nM 6.73 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f... 36876904
Dual specificity protein kinase CLK2 IC50 = 480.0 nM 6.32 Inhibition of N-terminal FLAG-tagged human CLK2 using ULight MBP peptide as subs... 28232751

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 HEK-293T 9
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5058564 Fibroblast 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 Fibroblast 6
- 10.6019/CHEMBL5058564 U2OS 5
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
36876904 10.1021/acs.jmedchem.2c02068 Unchecked 5
- 10.6019/CHEMBL5303304 U2OS 5
28232751 10.1038/s41467-016-0008-7 Dual specificity protein kinase CLK1 5
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK1 4
36876904 10.1021/acs.jmedchem.2c02068 Glycogen synthase kinase-3 beta 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine