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Compound Detail

CHEMBL5437222

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O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437222
Phase Preclinical
Structure Type MOL
InChI Key RWUAJNWQCLQAAA-DHDCSXOGSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.31
ALogP
4
HBA
3
HBD
82.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O
MW 309.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 9 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.43 7.43 37.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.69 6.69 203.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.63 6.63 234.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.05 6.05 883.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 5.86 5.86 1371.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 5.73 5.73 1860.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.73 5.73 1877.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 5.72 5.72 1909.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.48 5.48 3284.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 37.0 nM 7.43 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 203.0 nM 6.69 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 234.0 nM 6.63 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK1 IC50 = 883.0 nM 6.05 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity protein kinase CLK2 IC50 = 1371.0 nM 5.86 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 1877.0 nM 5.73 Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 1860.0 nM 5.73 Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity protein kinase CLK3 IC50 = 1909.0 nM 5.72 Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 3284.0 nM 5.48 Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467

Literature References

PubMed DOI Target Context # Activities
37487467 10.1021/acs.jmedchem.3c00884 Casein kinase I isoform epsilon 1
37487467 10.1021/acs.jmedchem.3c00884 Cyclin-dependent kinase 5/CDK5 activator 1 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK1 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK2 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK3 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK4 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
37487467 10.1021/acs.jmedchem.3c00884 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine