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Compound Detail

CHEMBL5194491

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CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194491
Phase Preclinical
Structure Type MOL
InChI Key UXIAMCZUNQBRTJ-XFFZJAGNSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.73
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O3S
MW 304.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.72

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.66 7.66 22.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.19 7.19 64.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.5 6.5 320.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.48 6.48 330.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.47 6.47 340.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.21 6.21 620.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.21 6.21 620.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.7 5.7 2000.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 22.0 nM 7.66 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity protein kinase CLK1 IC50 = 64.0 nM 7.19 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
Dual specificity protein kinase CLK2 IC50 = 320.0 nM 6.5 Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 330.0 nM 6.48 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 340.0 nM 6.47 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 620.0 nM 6.21 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 620.0 nM 6.21 Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us... 34928152
Glycogen synthase kinase-3 IC50 = 2000.0 nM 5.7 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 34928152
Serine/threonine-protein kinase pim-1 IC50 = 2000.0 nM 5.7 Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone... 34928152

Literature References

PubMed DOI Target Context # Activities
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
34928152 10.1021/acs.jmedchem.1c01141 Unchecked 2
34928152 10.1021/acs.jmedchem.1c01141 Glycogen synthase kinase-3 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK4 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK3 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK1 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK2 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
34928152 10.1021/acs.jmedchem.1c01141 Serine/threonine-protein kinase pim-1 1
34928152 10.1021/acs.jmedchem.1c01141 Casein kinase 2 1
34928152 10.1021/acs.jmedchem.1c01141 Cannabinoid receptor 1 1
34928152 10.1021/acs.jmedchem.1c01141 ADMET 1
34928152 10.1021/acs.jmedchem.1c01141 HT-22 1

Data from ChEMBL 36 via Core Engine