Compound Detail

CHEMBL1801380

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O=C1NCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801380
Phase	Preclinical
Structure Type	MOL
InChI Key	TUZYUHMHEXTLNB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

3.34

ALogP

HBA

HBD

79.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.96	7.96	11.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	7.5	6.695	32.0	2
PBMC CHEMBL613107	IC50	6.55	6.55	280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	IC50	=	11.0	nM	7.96	Inhibition of JNK2	20594847
MAP kinase-activated protein kinase 2	IC50	=	32.0	nM	7.5	Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as s...	20594847
PBMC	IC50	=	280.0	nM	6.55	Antiinflammatory activity against LPS-induced TNFalpha release in human PBMC pre...	20594847
MAP kinase-activated protein kinase 2	IC50	=	1280.0	nM	5.89	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