Compound Detail

CHEMBL1784174

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Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)C)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784174
Phase	Preclinical
Structure Type	MOL
InChI Key	KTBQVLJAADKZTA-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

3.86

ALogP

HBA

HBD

71.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.7

Ki 1 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.1	8.1	7.9	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.7	7.45	19.9	2
Cytochrome P450 2C9 CHEMBL3397	IC50	4.4	4.4	39810.7	1

Parameter	Value	Units	Species
AUC	50.0	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Ki	=	7.943	nM	8.1	Inhibition of GST-tagged p38alpha by fluorescence polarization method	19772287
Mitogen-activated protein kinase 14	IC50	=	19.95	nM	7.7	Inhibition of p38alpha-dependent TNFalpha production in human whole blood preinc...	19772287
Mitogen-activated protein kinase 14	IC50	=	63.1	nM	7.2	Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated ...	19772287
Cytochrome P450 2C9	IC50	=	39810.72	nM	4.4	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	Mitogen-activated protein kinase 11	1
19772287	10.1021/jm9004779	Cytochrome P450 2C9	1
19772287	10.1021/jm9004779	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine