Compound Detail

CHEMBL131577

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Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL131577
Phase	Preclinical
Structure Type	MOL
InChI Key	CQZZCFVTEOJWAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.8

MW (Da)

3.71

ALogP

HBA

HBD

71.1

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.46	7.18	35.0	5
Unchecked CHEMBL612545	IC50	7.46	6.755	35.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.36	7.36	44.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	7.15	7.15	71.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.51	6.51	310.0	1
T-cell CHEMBL614309	IC50	6.05	6.05	884.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.0	5.0	10000.0	1
MAP kinase p38 CHEMBL2094115	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	10.0	nM	8.0	Inhibition of Src kinase	14592495
Tyrosine-protein kinase Lck	IC50	=	35.0	nM	7.46	Inhibitory activity human Lck(hLck) kinase	14592495
Tyrosine-protein kinase Lck	IC50	=	35.0	nM	7.46	Inhibition of Lck kinase	14592495
Unchecked	IC50	=	35.0	nM	7.46	In vitro inhibitory activity against recombinant p56 lck tyrosine kinase express...	15546730
Tyrosine-protein kinase Lck	IC50	=	35.0	nM	7.46	Inhibition of human Lck in presence of ATP	17154512
Tyrosine-protein kinase Lck	IC50	=	35.0	nM	7.46	Inhibition of human Lck	27299736
Tyrosine-protein kinase JAK3	IC50	=	44.0	nM	7.36	Inhibition of Jak3 kinase	14592495
Tyrosine-protein kinase Fyn	IC50	=	71.0	nM	7.15	Inhibition of Fyn kinase	14592495
Tyrosine-protein kinase HCK	IC50	=	310.0	nM	6.51	Inhibition of Hck kinase	14592495
Tyrosine-protein kinase Lck	IC50	=	880.0	nM	6.06	Inhibition of CD3/CD28 T-cell proliferation assay in PBL (peripheral blood lymph...	14592495
Unchecked	IC50	=	884.0	nM	6.05	In vivo inhibitory activity against proliferation of normal human peripheral blo...	15546730
T-cell	IC50	=	884.0	nM	6.05	Inhibition of anti CD3/anti CD28-induced T cell proliferation	17154512
Epidermal growth factor receptor	IC50	=	10000.0	nM	5.0	Inhibitory activity against HER1 kinase	14592495
MAP kinase p38	IC50	=	25000.0	nM	4.6	Inhibition of p38 kinase	14592495

PubMed	DOI	Target Context	# Activities
14592495	10.1016/j.bmcl.2003.08.054	Tyrosine-protein kinase Lck	3
14592495	10.1016/j.bmcl.2003.08.054	Tyrosine-protein kinase HCK	2
14592495	10.1016/j.bmcl.2003.08.054	Focal adhesion kinase 1	2
14592495	10.1016/j.bmcl.2003.08.054	Cyclin-dependent kinase 2	2
14592495	10.1016/j.bmcl.2003.08.054	MAP kinase p38	2
14592495	10.1016/j.bmcl.2003.08.054	Fibroblast growth factor receptor	2
14592495	10.1016/j.bmcl.2003.08.054	Vascular endothelial growth factor receptor 2	2
14592495	10.1016/j.bmcl.2003.08.054	Epidermal growth factor receptor	2
14592495	10.1016/j.bmcl.2003.08.054	Receptor tyrosine-protein kinase erbB-2	2
15546730	10.1016/j.bmcl.2004.09.093	Unchecked	2
14592495	10.1016/j.bmcl.2003.08.054	Tyrosine-protein kinase Fyn	1
14592495	10.1016/j.bmcl.2003.08.054	Proto-oncogene tyrosine-protein kinase Src	1
14592495	10.1016/j.bmcl.2003.08.054	Tyrosine-protein kinase JAK3	1
17154512	10.1021/jm060727j	Tyrosine-protein kinase Lck	1
17154512	10.1021/jm060727j	T-cell	1
27299736	10.1021/acs.jmedchem.6b00472	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine