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Compound Detail

CHEMBL2386747

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COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386747
Phase Preclinical
Structure Type MOL
InChI Key QSGKPYRFWJINEH-UHFFFAOYSA-N
12
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.3
MW (Da)
5.26
ALogP
7
HBA
2
HBD
83.8
PSA (Ų)
0.36
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 C17H11Cl2N5OS
MW 404.28
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

IC50 29 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.66 9.28 0.2 8
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 9.55 9.55 0.3 5
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 8.13 8.13 7.4 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.97 7.97 10.8 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.64 7.64 22.8 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.64 7.64 22.8 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.23 7.23 59.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.23 7.23 59.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.05 7.05 88.8 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.05 7.05 88.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 7.03 7.03 93.2 2
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.66 6.66 221.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 Inhibition of human DYRK1A using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 Inhibition of DYRK1A (unknown origin) 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 Inhibition of DYRK1A (unknown origin) 34742016
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 Inhibition of DYRK1A (unknown origin) 30243157
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 Inhibition of recombinant human DYRK1A preincubated with compound for 10 mins fo... 38033250
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.22 nM 9.66 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 0.28 nM 9.55 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 0.28 nM 9.55 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 0.28 nM 9.55 Inhibition of human DYRK1B using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 0.28 nM 9.55 Inhibition of DYRK1B (unknown origin) 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 0.28 nM 9.55 Inhibition of DYRK1B (unknown origin) 34742016
Glycogen synthase kinase-3 alpha IC50 = 7.44 nM 8.13 Inhibition of GSK3A (unknown origin) 27766861
Glycogen synthase kinase-3 alpha IC50 = 7.44 nM 8.13 Inhibition of GSK3alpha (unknown origin) 34742016
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 10.8 nM 7.97 Inhibition of DYRK2 (unknown origin) 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 10.8 nM 7.97 Inhibition of DYRK2 (unknown origin) 38033250
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 10.8 nM 7.97 Inhibition of DYRK2 (unknown origin) 34742016
Dual specificity protein kinase CLK1 IC50 = 22.8 nM 7.64 Inhibition of CLK1 (unknown origin) 27766861
Cyclin-dependent kinase 1 IC50 = 22.8 nM 7.64 Inhibition of CDK1 (unknown origin) 34742016
Dual specificity protein kinase CLK4 IC50 = 59.0 nM 7.23 Inhibition of CLK4 (unknown origin) 27766861

Literature References

PubMed DOI Target Context # Activities
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
30243157 10.1016/j.ejmech.2018.08.093 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity protein kinase CLK1 2
27766861 10.1021/acs.jmedchem.6b01083 Glycogen synthase kinase-3 beta 2
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity protein kinase CLK3 1
38033250 10.1021/acs.jmedchem.3c01626 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34742016 10.1016/j.ejmech.2021.113949 Cyclin-dependent kinase 2 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34742016 10.1016/j.ejmech.2021.113949 Cyclin-dependent kinase 1 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27766861 10.1021/acs.jmedchem.6b01083 Glycogen synthase kinase-3 alpha 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity protein kinase CLK4 1
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity protein kinase CLK2 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1

Data from ChEMBL 36 via Core Engine