Compound Detail

CHEMBL1801381

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O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801381
Phase	Preclinical
Structure Type	MOL
InChI Key	BEYORXSIIKUPCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

2.73

ALogP

HBA

HBD

92.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	8.3	6.665	5.0	2
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.12	7.12	75.0	1
PBMC CHEMBL613107	IC50	6.25	6.25	556.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	IC50	=	5.0	nM	8.3	Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as s...	20594847
Mitogen-activated protein kinase 9	IC50	=	75.0	nM	7.12	Inhibition of JNK2	20594847
PBMC	IC50	=	556.0	nM	6.25	Antiinflammatory activity against LPS-induced TNFalpha release in human PBMC pre...	20594847
MAP kinase-activated protein kinase 2	IC50	=	9330.0	nM	5.03	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
20594847	10.1016/j.bmcl.2010.04.024	Unchecked	1

Data from ChEMBL 36 via Core Engine