Compound Detail

CHEMBL1803081

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CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1803081
Phase	Preclinical
Structure Type	MOL
InChI Key	WETOEUBIZDVKBC-WJDWOHSUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

3.16

ALogP

HBA

HBD

63.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	5.92	5.92	1200.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	5.7	5.7	2000.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.6	5.6	2500.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.16	5.16	7000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.14	5.14	7200.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	1200.0	nM	5.92	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	2000.0	nM	5.7	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK2	IC50	=	2500.0	nM	5.6	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	7000.0	nM	5.16	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	7200.0	nM	5.14	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK3	IC50	=	9500.0	nM	5.02	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152

PubMed	DOI	Target Context	# Activities
34928152	10.1021/acs.jmedchem.1c01141	Unchecked	2
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK3	1
34928152	10.1021/acs.jmedchem.1c01141	HT-22	1
34928152	10.1021/acs.jmedchem.1c01141	Casein kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	Serine/threonine-protein kinase pim-1	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 3	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 1B	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK1	1
21615147	10.1021/jm200274d	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK4	1
34928152	10.1021/acs.jmedchem.1c01141	Glycogen synthase kinase-3	1
21615147	10.1021/jm200274d	Unchecked	1
21615147	10.1021/jm200274d	Glycogen synthase kinase-3	1
21615147	10.1021/jm200274d	Cyclin-dependent kinase 5/CDK5 activator 1	1
21615147	10.1021/jm200274d	Serine/threonine-protein kinase pim-1	1
21615147	10.1021/jm200274d	Dual specificity protein kinase CLK3	1
21615147	10.1021/jm200274d	Dual specificity protein kinase CLK1	1

Data from ChEMBL 36 via Core Engine