Compound Detail

CHEMBL4637319

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Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4637319
Phase	Preclinical
Structure Type	MOL
InChI Key	XOBINHQHMGZFDI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.4

MW (Da)

3.26

ALogP

HBA

HBD

59.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.12

Kd 1 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.28	7.28	52.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.12	6.86	76.0	3
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.04	7.04	90.9	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.9	6.9	125.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.57	6.57	269.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.5	6.5	317.1	1
HT-22 CHEMBL614316	IC50	4.52	4.52	30100.0	1

Parameter	Value	Units	Species
CL	75.0	mL.min-1.g-1	Homo sapiens
CL	805.3	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	52.0	nM	7.28	Binding affinity to DYRK1A (unknown origin) assessed as dissociation constant me...	32832032
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	76.0	nM	7.12	Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residue...	32832032
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	79.43	nM	7.1	Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expr...	34342227
Dual specificity protein kinase CLK4	IC50	=	90.9	nM	7.04	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK1	IC50	=	125.0	nM	6.9	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK2	IC50	=	269.0	nM	6.57	Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	317.1	nM	6.5	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	435.0	nM	6.36	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
HT-22	IC50	=	30100.0	nM	4.52	Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i...	36876904

PubMed	DOI	Target Context	# Activities
32832032	10.1021/acsmedchemlett.0c00279	ADMET	5
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	3
32832032	10.1021/acsmedchemlett.0c00279	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	3
34342227	10.1021/acs.jmedchem.1c01115	ADMET	2
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	1
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
34342227	10.1021/acs.jmedchem.1c01115	No relevant target	1
32832032	10.1021/acsmedchemlett.0c00279	No relevant target	1
32832032	10.1021/acsmedchemlett.0c00279	Glycogen synthase kinase-3 beta	1
32832032	10.1021/acsmedchemlett.0c00279	Cyclin-dependent kinase 2	1
32832032	10.1021/acsmedchemlett.0c00279	Dual specificity protein kinase CLK3	1
32832032	10.1021/acsmedchemlett.0c00279	Dual specificity protein kinase CLK2	1
32832032	10.1021/acsmedchemlett.0c00279	Dual specificity protein kinase CLK1	1
32832032	10.1021/acsmedchemlett.0c00279	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1

Data from ChEMBL 36 via Core Engine