Compound Detail

CHEMBL1933176

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1933176
Phase	Preclinical
Structure Type	MOL
InChI Key	WKBRFCZMWWOFLS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

2.09

ALogP

HBA

HBD

111.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	EC50	8.85	7.555	1.4	2
PBMC CHEMBL613107	EC50	6.58	6.58	260.0	1
THP-1 CHEMBL614245	EC50	6.14	6.14	720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	EC50	=	1.4	nM	8.85	Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ...	22119462
PBMC	EC50	=	260.0	nM	6.58	Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30...	22119462
MAP kinase-activated protein kinase 2	EC50	=	550.0	nM	6.26	Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce...	22119462
THP-1	EC50	=	720.0	nM	6.14	Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ...	22119462

PubMed	DOI	Target Context	# Activities
22119462	10.1016/j.bmcl.2011.10.071	MAP kinase-activated protein kinase 2	2
22119462	10.1016/j.bmcl.2011.10.071	PBMC	1
22119462	10.1016/j.bmcl.2011.10.071	THP-1	1
22119462	10.1016/j.bmcl.2011.10.071	ADMET	1

Data from ChEMBL 36 via Core Engine