Compound Detail

CHEMBL5169780

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O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5169780
Phase	Preclinical
Structure Type	MOL
InChI Key	YASSUQGNEXYLNC-DHDCSXOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

3.50

ALogP

HBA

HBD

59.9

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	6.37	6.37	430.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.21	6.21	610.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.1	6.1	800.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	5.92	5.92	1200.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.6	5.6	2500.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.6	5.6	2500.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK3	IC50	=	430.0	nM	6.37	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	610.0	nM	6.21	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Dual specificity protein kinase CLK1	IC50	=	800.0	nM	6.1	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK4	IC50	=	1200.0	nM	5.92	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Glycogen synthase kinase-3	IC50	=	2500.0	nM	5.6	Inhibition of porcine brain GSK-3alpha/beta at 10 uM using YRRAAVPPSPSLSRHSSPHQp...	34928152
Casein kinase 2	IC50	=	2500.0	nM	5.6	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	10000.0	nM	5.0	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152

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	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	Glycogen synthase 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	ADMET	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