Compound Detail

CHEMBL5661904

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C=CC(=O)Nc1nc2cnc3[nH]ccc3c2n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5661904
Phase	Preclinical
Structure Type	MOL
InChI Key	OLIQUBIFFVTLDI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.2

MW (Da)

1.57

ALogP

HBA

HBD

75.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.7	8.61	2.0	2
Tyrosine-protein kinase BTK CHEMBL5251	IC50	5.9	5.9	1250.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.51	5.51	3100.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	5.25	5.25	5600.0	1
Serine/threonine-protein kinase 33 CHEMBL6005	IC50	5.15	5.15	7100.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	IC50	5.13	5.13	7400.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	5.11	5.11	7800.0	1
G protein-coupled receptor kinase 5 CHEMBL5678	IC50	5.03	5.03	9400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	2.0	nM	8.7	Inhibition of JAK3 (unknown origin) by trFRET binding assay	27840070
Tyrosine-protein kinase JAK3	IC50	=	3.0	nM	8.52	Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay	27840070
Tyrosine-protein kinase BTK	IC50	=	1250.0	nM	5.9	Inhibition of BTK (unknown origin) by trFRET binding assay	27840070
Fibroblast growth factor receptor 1	IC50	=	3100.0	nM	5.51	Inhibition of FGFR1 (unknown origin) by trFRET binding assay	27840070
Leukocyte tyrosine kinase receptor	IC50	=	5600.0	nM	5.25	Inhibition of LTK (unknown origin) by trFRET binding assay	27840070
Serine/threonine-protein kinase 33	IC50	=	7100.0	nM	5.15	Inhibition of STK33 (unknown origin) by trFRET binding assay	27840070
Mitogen-activated protein kinase kinase kinase kinase 2	IC50	=	7400.0	nM	5.13	Inhibition of MAP4K2 (unknown origin) by trFRET binding assay	27840070
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	7800.0	nM	5.11	Inhibition of RET (unknown origin) by trFRET binding assay	27840070
G protein-coupled receptor kinase 5	IC50	=	9400.0	nM	5.03	Inhibition of GRK5 (unknown origin) by trFRET binding assay	27840070

PubMed	DOI	Target Context	# Activities
27840070	10.1016/j.chembiol.2016.10.008	Unchecked	3
27840070	10.1016/j.chembiol.2016.10.008	Tyrosine-protein kinase JAK3	2
27840070	10.1016/j.chembiol.2016.10.008	Tyrosine-protein kinase BTK	1
27840070	10.1016/j.chembiol.2016.10.008	Fibroblast growth factor receptor 1	1
27840070	10.1016/j.chembiol.2016.10.008	G protein-coupled receptor kinase 5	1
27840070	10.1016/j.chembiol.2016.10.008	Leukocyte tyrosine kinase receptor	1
27840070	10.1016/j.chembiol.2016.10.008	Mitogen-activated protein kinase kinase kinase kinase 2	1
27840070	10.1016/j.chembiol.2016.10.008	Proto-oncogene tyrosine-protein kinase receptor Ret	1
27840070	10.1016/j.chembiol.2016.10.008	Serine/threonine-protein kinase 33	1

Data from ChEMBL 36 via Core Engine