Compound Detail

CHEMBL1801388

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O=C1NCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801388
Phase	Preclinical
Structure Type	MOL
InChI Key	RDCWVMUIPUMVKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

2.78

ALogP

HBA

HBD

92.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	8.0	6.8	10.0	2
PBMC CHEMBL613107	IC50	6.55	6.55	283.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.38	6.38	418.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	IC50	=	10.0	nM	8.0	Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as s...	20594847
PBMC	IC50	=	283.0	nM	6.55	Antiinflammatory activity against LPS-induced TNFalpha release in human PBMC pre...	20594847
Mitogen-activated protein kinase 9	IC50	=	418.0	nM	6.38	Inhibition of JNK2	20594847
MAP kinase-activated protein kinase 2	IC50	=	2500.0	nM	5.6	Inhibition of MK2 in human THP-1 cells assessed as inhibition of anisomycin stim...	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

Data from ChEMBL 36 via Core Engine