Compound Detail

CHEMBL5186861

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NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4N)s3)cccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5186861
Phase	Preclinical
Structure Type	MOL
InChI Key	UQZFCZAYARDQIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.24

ALogP

HBA

HBD

98.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 7.17

IC50 2 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.17	7.17	67.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.62	6.62	237.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.1	6.1	800.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.96	5.96	1100.0	1
Serine/threonine-protein kinase PRP4 homolog CHEMBL1908382	Ki	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	67.8	nM	7.17	Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE ba...	35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	237.9	nM	6.62	Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo ...	35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	800.0	nM	6.1	Inhibition of NanoLuc-fused human DYRK1B expressed in HEK293T cells using Nano-G...	35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1100.0	nM	5.96	Inhibition of NanoLuc-fused human DYRK1A expressed in HEK293 cells using Nano-Gl...	35504513
Serine/threonine-protein kinase PRP4 homolog	Ki	=	1300.0	nM	5.89	Inhibition of DNA-tagged human PRP4 expressed in Escherichia coli incubated for ...	35504513

PubMed	DOI	Target Context	# Activities
35504513	10.1016/j.bmcl.2022.128764	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
35504513	10.1016/j.bmcl.2022.128764	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	2
35504513	10.1016/j.bmcl.2022.128764	Serine/threonine-protein kinase PRP4 homolog	2
35504513	10.1016/j.bmcl.2022.128764	HeLa	2
35504513	10.1016/j.bmcl.2022.128764	Dual specificity protein kinase CLK1	1
35504513	10.1016/j.bmcl.2022.128764	Dual specificity protein kinase CLK2	1
35504513	10.1016/j.bmcl.2022.128764	Dual specificity protein kinase CLK4	1
35504513	10.1016/j.bmcl.2022.128764	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1

Data from ChEMBL 36 via Core Engine