Compound Detail

CHEMBL1933168

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O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1933168
Phase	Preclinical
Structure Type	MOL
InChI Key	GONILSJCINFJBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

2.83

ALogP

HBA

HBD

98.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	EC50	8.8	7.115	1.6	2
THP-1 CHEMBL614245	EC50	5.89	5.89	1300.0	1
PBMC CHEMBL613107	EC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	EC50	=	1.6	nM	8.8	Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 ...	22119462
THP-1	EC50	=	1300.0	nM	5.89	Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ...	22119462
PBMC	EC50	=	1400.0	nM	5.85	Inhibition of LPS-induced TNFalpha production in human PBMC pre-incubated for 30...	22119462
MAP kinase-activated protein kinase 2	EC50	=	3700.0	nM	5.43	Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 ce...	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