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Compound Detail

CHEMBL4085557

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COc1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085557
Phase Preclinical
Structure Type MOL
InChI Key XUAFNTGABGAVRC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
4.18
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO2S
MW 311.41
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.35 7.35 45.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 45.0 nM 7.35 Inhibition of recombinant human GST-tagged Clk1 expressed in Escherichia coli us... 28561591
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 520.0 nM 6.28 Inhibition of N-terminal His6-tagged recombinant human Dyrk1A expressed in Esche... 28561591

Literature References

PubMed DOI Target Context # Activities
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK1 3
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
28561591 10.1021/acs.jmedchem.6b01915 Unchecked 2
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
28561591 10.1021/acs.jmedchem.6b01915 PBL 1
28561591 10.1021/acs.jmedchem.6b01915 HEK293 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
28561591 10.1021/acs.jmedchem.6b01915 Serine/threonine-protein kinase haspin 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK2 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK3 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity protein kinase CLK4 1
28561591 10.1021/acs.jmedchem.6b01915 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
28561591 10.1021/acs.jmedchem.6b01915 MDA-MB-231 1
28561591 10.1021/acs.jmedchem.6b01915 Myosin light chain kinase 2, skeletal/cardiac muscle 1
28561591 10.1021/acs.jmedchem.6b01915 Serine/threonine-protein kinase 17A 1
28561591 10.1021/acs.jmedchem.6b01915 SRSF protein kinase 1 1
28561591 10.1021/acs.jmedchem.6b01915 SRSF protein kinase 2 1
28561591 10.1021/acs.jmedchem.6b01915 T-24 1
28561591 10.1021/acs.jmedchem.6b01915 THP-1 1
28561591 10.1021/acs.jmedchem.6b01915 T47D 1

Data from ChEMBL 36 via Core Engine