Compound Detail

CHEMBL1784164

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Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784164
Phase	Preclinical
Structure Type	MOL
InChI Key	UXGTUHTUFCYCPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

3.83

ALogP

HBA

HBD

58.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.0

Ki 1 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.0	6.8	100.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.7	5.7	1995.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Ki	=	3.981	nM	8.4	Inhibition of GST-tagged p38alpha by fluorescence polarization method	19772287
Mitogen-activated protein kinase 14	IC50	=	100.0	nM	7.0	Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated ...	19772287
Mitogen-activated protein kinase 14	IC50	=	251.19	nM	6.6	Inhibition of p38alpha-dependent TNFalpha production in human whole blood preinc...	19772287
Cytochrome P450 2C9	IC50	=	1995.26	nM	5.7	Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay	19772287

PubMed	DOI	Target Context	# Activities
19772287	10.1021/jm9004779	Mitogen-activated protein kinase 14	3
19772287	10.1021/jm9004779	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine