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Compound Detail

CHEMBL5435495

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C[C@]12CC3CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C1)C[C@@](C)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435495
Phase Preclinical
Structure Type MOL
InChI Key FVIUKIZPDJZQKD-LARPSKPRSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
4.46
ALogP
5
HBA
2
HBD
66.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4OS
MW 406.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.22 7.22 60.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.18 7.18 66.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.93 6.93 117.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.88 6.88 133.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.84 6.84 146.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.94 5.94 1160.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 5.67 5.67 2129.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.55 5.55 2787.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.34 5.34 4604.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 60.0 nM 7.22 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 66.0 nM 7.18 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 117.0 nM 6.93 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK4 IC50 = 133.0 nM 6.88 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity protein kinase CLK1 IC50 = 146.0 nM 6.84 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 1160.0 nM 5.94 Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 2129.0 nM 5.67 Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub... 37487467
Glycogen synthase kinase-3 beta IC50 = 2787.0 nM 5.55 Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 4604.0 nM 5.34 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