Compound Detail

CHEMBL85860

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CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL85860
Phase	Preclinical
Structure Type	MOL
InChI Key	XIWRCSVXKPGGAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.9

MW (Da)

5.47

ALogP

HBA

HBD

59.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 8.1

EC50 1 meas. best 6.0

Ki 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	Kd	8.1	8.1	8.0	2
Mitogen-activated protein kinase 14 CHEMBL2336	Ki	7.0	7.0	100.0	1
MAP kinase p38 CHEMBL2094115	EC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase p38	Kd	=	8.0	nM	8.1	Evaluated for inhibition of human mitogen-activated protein kinase p38	15115396
MAP kinase p38	Kd	=	8.0	nM	8.1	Binding affinity for human recombinant Mitogen-activated protein kinase p38 in a...	12086485
Mitogen-activated protein kinase 14	Ki	=	100.0	nM	7.0	Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 res...	-
MAP kinase p38	EC50	=	1000.0	nM	6.0	Inhibition of LPS-induced tumor necrosis factor-alpha (TNF-alpha) production in ...	12086485

PubMed	DOI	Target Context	# Activities
-	10.1039/C6MD00262E	Mitogen-activated protein kinase 14	3
12086485	10.1021/jm020057r	MAP kinase p38	2
15115396	10.1021/jm0304358	MAP kinase p38	1

Data from ChEMBL 36 via Core Engine