Compound Detail

CHEMBL1933166

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O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)c3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1933166
Phase	Preclinical
Structure Type	MOL
InChI Key	KQSZPJVZDFCDBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.5

MW (Da)

3.85

ALogP

HBA

HBD

98.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 9.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	EC50	9.02	7.65	1.0	2
THP-1 CHEMBL614245	EC50	6.31	6.31	490.0	1
PBMC CHEMBL613107	EC50	6.19	6.19	650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	EC50	=	0.96	nM	9.02	Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ...	22119462
THP-1	EC50	=	490.0	nM	6.31	Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ...	22119462
MAP kinase-activated protein kinase 2	EC50	=	520.0	nM	6.28	Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce...	22119462
PBMC	EC50	=	650.0	nM	6.19	Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30...	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	ADMET	1
22119462	10.1016/j.bmcl.2011.10.071	PBMC	1
22119462	10.1016/j.bmcl.2011.10.071	THP-1	1

Data from ChEMBL 36 via Core Engine