Compound Detail

CHEMBL1784177

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784177
Phase	Preclinical
Structure Type	MOL
InChI Key	PYUKVRINYBQHCX-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

4.25

ALogP

HBA

HBD

71.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.2

Ki 1 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.2	8.2	6.3	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.2	8.2	6.3	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.5	4.5	31622.8	1

Parameter	Value	Units	Species
AUC	6.0	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	6.31	nM	8.2	Inhibition of p38alpha-dependent TNFalpha production in human whole blood preinc...	19772287
Mitogen-activated protein kinase 14	Ki	=	6.31	nM	8.2	Inhibition of GST-tagged p38alpha by fluorescence polarization method	19772287
Cytochrome P450 2C9	IC50	=	31622.78	nM	4.5	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