Compound Detail

CHEMBL1825145

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Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1825145
Phase	Preclinical
Structure Type	MOL
InChI Key	HLQKUQLBVLFLPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

3.47

ALogP

HBA

HBD

61.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.28	8.1933	5.2	3

Parameter	Value	Units	Species
AUC	226.0	ng.hr.mL-1	Rattus norvegicus
AUC	786.0	ng.hr.mL-1	Rattus norvegicus
CL	73.33	mL.min-1.kg-1	Rattus norvegicus
Cmax	341.46	nM	Rattus norvegicus
Cmax	344.03	nM	Rattus norvegicus
F	35.0	%	Rattus norvegicus
MRT	4.3	hr	Rattus norvegicus
T1/2	5.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	5.2	nM	8.28	Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay	21813275
Mitogen-activated protein kinase 14	IC50	=	5.2	nM	8.28	Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter p...	-
Mitogen-activated protein kinase 14	IC50	=	9.6	nM	8.02	Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha p...	21813275

PubMed	DOI	Target Context	# Activities
21813275	10.1016/j.bmcl.2011.07.033	Rattus norvegicus	10
21813275	10.1016/j.bmcl.2011.07.033	ADMET	4
21813275	10.1016/j.bmcl.2011.07.033	Mitogen-activated protein kinase 14	2
21813275	10.1016/j.bmcl.2011.07.033	Caco-2	2
21813275	10.1016/j.bmcl.2011.07.033	CHO	1

Data from ChEMBL 36 via Core Engine