Compound Detail

CHEMBL5286716

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COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5286716
Phase	Preclinical
Structure Type	MOL
InChI Key	PBGPFWACZLCJFH-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

384.5

MW (Da)

3.60

ALogP

HBA

HBD

63.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H24N2O3S
MW	384.50
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.19

Activity Summary

IC50 10 meas. best 7.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.39	7.39	40.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.95	6.95	111.8	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.27	6.27	536.9	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.9	5.9	1248.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.88	5.88	1335.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.74	5.74	1842.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.71	5.71	1931.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	5.37	5.37	4290.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.19	5.19	6496.0	1
HT-22 CHEMBL614316	IC50	4.83	4.83	14700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	40.3	nM	7.39	Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated fo...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	111.8	nM	6.95	Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated fo...	36876904
Dual specificity protein kinase CLK4	IC50	=	536.9	nM	6.27	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK1	IC50	=	1248.0	nM	5.9	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1335.0	nM	5.88	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1842.0	nM	5.74	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	1931.0	nM	5.71	Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated fo...	36876904
Dual specificity protein kinase CLK2	IC50	=	4290.0	nM	5.37	Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK3	IC50	=	6496.0	nM	5.19	Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for...	36876904
HT-22	IC50	=	14700.0	nM	4.83	Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i...	36876904

Literature References

PubMed	DOI	Target Context	# Activities
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	3
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	3
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1

Data from ChEMBL 36 via Core Engine