Compound Detail

CHEMBL495118

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CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(Cl)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495118
Phase	Preclinical
Structure Type	MOL
InChI Key	FPNJQEAHFJNZFI-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.9

MW (Da)

4.36

ALogP

HBA

HBD

76.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.89

Ki 1 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Ki	9.7	9.7	0.2	1
THP-1 CHEMBL614245	IC50	8.89	8.89	1.3	1
Blood CHEMBL613416	IC50	8.48	8.48	3.3	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Ki	=	0.2	nM	9.7	Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphoryla...	18817364
THP-1	IC50	=	1.3	nM	8.89	Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs	18817364
Blood	IC50	=	3.3	nM	8.48	Inhibition of TNF-induced IL8 production in human whole blood	18817364
Cytochrome P450 3A4	IC50	=	6000.0	nM	5.22	Inhibition of CYP3A4 in human liver microsomes	18817364

PubMed	DOI	Target Context	# Activities
18817364	10.1021/jm8005405	Mitogen-activated protein kinase 14	1
18817364	10.1021/jm8005405	THP-1	1
18817364	10.1021/jm8005405	Blood	1
18817364	10.1021/jm8005405	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine