Compound Detail

CHEMBL495084

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Cc1ccccc1-c1nncc2cc(-c3c(C)ccc4c(NC5CC5)noc34)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495084
Phase	Preclinical
Structure Type	MOL
InChI Key	PQVHRPXGPBDRRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

6.30

ALogP

HBA

HBD

63.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.4

Ki 1 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Ki	9.4	9.4	0.4	1
THP-1 CHEMBL614245	IC50	9.4	9.4	0.4	1
Blood CHEMBL613416	IC50	8.48	8.48	3.3	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THP-1	IC50	=	0.4	nM	9.4	Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs	18817364
Mitogen-activated protein kinase 14	Ki	=	0.4	nM	9.4	Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphoryla...	18817364
Blood	IC50	=	3.3	nM	8.48	Inhibition of TNF-induced IL8 production in human whole blood	18817364
Cytochrome P450 3A4	IC50	=	1800.0	nM	5.75	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
18817364	10.1021/jm8005405	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine