Compound Detail

CHEMBL5416942

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COc1ccc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416942
Phase	Preclinical
Structure Type	MOL
InChI Key	FSEAAXKTTYQGAY-AQTBWJFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

2.09

ALogP

HBA

HBD

89.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	8.0	8.0	10.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.92	7.92	12.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.92	7.92	12.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.85	7.85	14.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.82	7.82	15.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.7	7.7	20.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.52	7.52	30.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.7	6.7	200.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	10.0	nM	8.0	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity protein kinase CLK1	IC50	=	12.0	nM	7.92	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity protein kinase CLK4	IC50	=	12.0	nM	7.92	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	14.0	nM	7.85	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	15.0	nM	7.82	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	20.0	nM	7.7	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	30.0	nM	7.52	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Glycogen synthase kinase-3 beta	IC50	=	200.0	nM	6.7	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Dual specificity protein kinase CLK3	IC50	=	700.0	nM	6.16	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467

PubMed	DOI	Target Context	# Activities
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK1	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK2	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK3	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK4	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
37487467	10.1021/acs.jmedchem.3c00884	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine