Compound Detail

CHEMBL1801386

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COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801386
Phase	Preclinical
Structure Type	MOL
InChI Key	HPRZHOXXSQXEIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

3.82

ALogP

HBA

HBD

67.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	7.82	7.06	15.0	2
PBMC CHEMBL613107	IC50	7.01	7.01	97.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	5.85	5.85	1420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	IC50	=	15.0	nM	7.82	Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as s...	20594847
PBMC	IC50	=	97.0	nM	7.01	Antiinflammatory activity against LPS-induced TNFalpha release in human PBMC pre...	20594847
MAP kinase-activated protein kinase 2	IC50	=	500.0	nM	6.3	Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stim...	20594847
Mitogen-activated protein kinase 9	IC50	=	1420.0	nM	5.85	Inhibition of JNK2	20594847

PubMed	DOI	Target Context	# Activities
20594847	10.1016/j.bmcl.2010.04.024	MAP kinase-activated protein kinase 2	2
20594847	10.1016/j.bmcl.2010.04.024	PBMC	1
20594847	10.1016/j.bmcl.2010.04.024	Mitogen-activated protein kinase 9	1
20594847	10.1016/j.bmcl.2010.04.024	Unchecked	1

Data from ChEMBL 36 via Core Engine