Compound Detail

CHEMBL1929215

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CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1929215
Phase	Preclinical
Structure Type	MOL
InChI Key	SNHWMEWYAPKRQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

4.80

ALogP

HBA

HBD

90.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	IC50	7.75	7.75	18.0	2
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.75	7.75	18.0	1
PBMC CHEMBL613107	IC50	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	18.0	nM	7.75	Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into GST-ATF2 su...	22014550
MAP kinase p38	IC50	=	18.0	nM	7.75	Inhibition of MAPK p38 (unknown origin)	29133046
MAP kinase p38	IC50	=	18.0	nM	7.75	Inhibition of P38 mitogen activated protein kinase (unknown origin)	31188592
PBMC	IC50	=	2500.0	nM	5.6	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN...	22014550

PubMed	DOI	Target Context	# Activities
22014550	10.1016/j.bmcl.2011.09.078	Mitogen-activated protein kinase 14	1
22014550	10.1016/j.bmcl.2011.09.078	PBMC	1
29133046	10.1016/j.ejmech.2017.10.061	MAP kinase p38	1
31188592	10.1021/acs.jmedchem.8b01732	MAP kinase p38	1

Data from ChEMBL 36 via Core Engine