Compound Detail

CHEMBL1822511

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COc1cc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1822511
Phase	Preclinical
Structure Type	MOL
InChI Key	NRQSCGVAXSQZCR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

4.17

ALogP

HBA

HBD

69.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.7	9.7	0.2	1
Focal adhesion kinase 1 CHEMBL2695	IC50	7.77	7.77	17.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.67	6.67	212.0	1
Insulin receptor CHEMBL1981	IC50	6.53	6.53	295.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.2	nM	9.7	Inhibition of human recombinant JAK2 expressed in baculovirus expression system ...	22169263
Focal adhesion kinase 1	IC50	=	17.0	nM	7.77	Inhibition of human recombinant FAK expressed in baculovirus expression system a...	22169263
ALK tyrosine kinase receptor	IC50	=	212.0	nM	6.67	Inhibition of human recombinant ALK assessed as phosphorylated product using PLC...	21859094
Insulin receptor	IC50	=	295.0	nM	6.53	Inhibition of IR	21859094

PubMed	DOI	Target Context	# Activities
21859094	10.1021/jm200758k	ALK tyrosine kinase receptor	1
21859094	10.1021/jm200758k	Insulin receptor	1
22169263	10.1016/j.bmcl.2011.11.049	Tyrosine-protein kinase JAK2	1
22169263	10.1016/j.bmcl.2011.11.049	Focal adhesion kinase 1	1

Data from ChEMBL 36 via Core Engine