Compound Detail

CHEMBL5181355

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CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5181355
Phase	Preclinical
Structure Type	MOL
InChI Key	QXMXIHBLICGPMG-UITAMQMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

276.3

MW (Da)

2.00

ALogP

HBA

HBD

59.9

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H12N2O3S
MW	276.32
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	-0.65

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.64	7.64	23.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.54	7.54	29.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.5	7.5	32.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.48	7.48	33.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.14	7.14	72.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.92	6.92	120.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.8	6.8	160.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.47	6.47	340.0	1
Casein kinase 2 CHEMBL3832943	IC50	6.22	6.22	600.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	6.05	6.05	900.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.85	5.85	1400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	23.0	nM	7.64	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	29.0	nM	7.54	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	32.0	nM	7.5	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	33.0	nM	7.48	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	72.0	nM	7.14	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK2	IC50	=	120.0	nM	6.92	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	160.0	nM	6.8	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	340.0	nM	6.47	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Casein kinase 2	IC50	=	600.0	nM	6.22	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Glycogen synthase kinase-3	IC50	=	900.0	nM	6.05	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Dual specificity protein kinase CLK3	IC50	=	1400.0	nM	5.85	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	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	ADMET	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	HT-22	1

Data from ChEMBL 36 via Core Engine