Compound Detail

CHEMBL271018

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CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271018
Phase	Preclinical
Structure Type	MOL
InChI Key	GRBLLKQGHHQICT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.4

MW (Da)

4.36

ALogP

HBA

HBD

105.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.28	7.28	53.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.57	5.57	2720.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.08	5.08	8330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	53.0	nM	7.28	Inhibition of Lck by HTRF assay	18083554
Mitogen-activated protein kinase 14	IC50	=	2720.0	nM	5.57	Inhibition of p38alpha	18083554
Vascular endothelial growth factor receptor 2	IC50	=	8330.0	nM	5.08	Inhibition of KDR	18083554

PubMed	DOI	Target Context	# Activities
18083554	10.1016/j.bmcl.2007.11.123	Unchecked	4
18083554	10.1016/j.bmcl.2007.11.123	Tyrosine-protein kinase Lck	1
18083554	10.1016/j.bmcl.2007.11.123	Vascular endothelial growth factor receptor 2	1
18083554	10.1016/j.bmcl.2007.11.123	Mitogen-activated protein kinase 14	1
18083554	10.1016/j.bmcl.2007.11.123	Tyrosine-protein kinase JAK3	1
18083554	10.1016/j.bmcl.2007.11.123	Angiopoietin-1 receptor	1
18083554	10.1016/j.bmcl.2007.11.123	T-cell	1

Data from ChEMBL 36 via Core Engine