Compound Detail

CHEMBL2402001

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Cc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2402001
Phase	Preclinical
Structure Type	MOL
InChI Key	ILNRGJOBWHKROC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

4.57

ALogP

HBA

HBD

71.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	IC50	9.14	8.16	0.7	2
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.11	8.11	7.7	1
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	6.39	6.39	409.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase p38	IC50	=	0.72	nM	9.14	Inhibition of p38 MAPK-mediated TNFalpha production in LPS-induced human whole b...	23746475
Mitogen-activated protein kinase 14	IC50	=	7.7	nM	8.11	Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrat...	23746475
MAP kinase p38	IC50	=	66.0	nM	7.18	Inhibition of p38 MAPK-mediated TNFalpha production in LPS-induced human PBMC pr...	23746475
Mitogen-activated protein kinase 11	IC50	=	409.0	nM	6.39	Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate...	23746475

PubMed	DOI	Target Context	# Activities
23746475	10.1016/j.bmcl.2013.05.047	MAP kinase p38	2
23746475	10.1016/j.bmcl.2013.05.047	Mitogen-activated protein kinase 11	1
23746475	10.1016/j.bmcl.2013.05.047	Unchecked	1
23746475	10.1016/j.bmcl.2013.05.047	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine