Compound Detail

CHEMBL3589666

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COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589666
Phase	Preclinical
Structure Type	MOL
InChI Key	ARYGGCNDASPYNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.2

MW (Da)

4.34

ALogP

HBA

HBD

75.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.75	7.75	18.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.68	7.68	21.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.64	7.64	23.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.38	7.38	42.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.96	6.96	110.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.64	6.64	230.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.85	5.85	1400.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	IC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	18.0	nM	7.75	Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS pe...	25730262
Dual specificity protein kinase CLK1	IC50	=	21.0	nM	7.68	Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS pept...	25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	23.0	nM	7.64	Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS pep...	25730262
Dual specificity protein kinase CLK4	IC50	=	42.0	nM	7.38	Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS pept...	25730262
Dual specificity protein kinase CLK2	IC50	=	110.0	nM	6.96	Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS pept...	25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	230.0	nM	6.64	Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS pe...	25730262
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1400.0	nM	5.85	Inhibition of human recombinant DYRK3 expressed in Escherichia coli using RS pep...	25730262
Cyclin-dependent kinase 9	IC50	=	1500.0	nM	5.82	Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide...	25730262
Unchecked	IC50	=	3300.0	nM	5.48	Inhibition of pig brain GSK3 using GS-1 peptide as substrate after 30 mins by sc...	25730262

PubMed	DOI	Target Context	# Activities
25730262	10.1021/jm501994d	Unchecked	2
25730262	10.1021/jm501994d	Cyclin-dependent kinase 2	1
25730262	10.1021/jm501994d	Cyclin-dependent kinase 5	1
25730262	10.1021/jm501994d	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
25730262	10.1021/jm501994d	Cyclin-dependent kinase 9	1
25730262	10.1021/jm501994d	Dual specificity protein kinase CLK1	1
25730262	10.1021/jm501994d	Dual specificity protein kinase CLK2	1
25730262	10.1021/jm501994d	Dual specificity protein kinase CLK3	1
25730262	10.1021/jm501994d	Dual specificity protein kinase CLK4	1
25730262	10.1021/jm501994d	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
25730262	10.1021/jm501994d	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
25730262	10.1021/jm501994d	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1

Data from ChEMBL 36 via Core Engine