Compound Detail

CHEMBL1091199

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Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1091199
Phase	Preclinical
Structure Type	MOL
InChI Key	XQRUWZMHPKNIDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.4

MW (Da)

3.87

ALogP

HBA

HBD

68.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 9.52

IC50 3 meas. best 8.82

Ki 2 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Kd	9.52	9.515	0.3	2
THP-1 CHEMBL614245	IC50	8.82	8.82	1.5	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	8.64	8.64	2.3	2
Blood CHEMBL613416	IC50	8.41	8.41	3.9	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	8.24	8.24	5.7	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	4.89	4.89	13000.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	4.4	4.4	40000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Kd	4.4	4.4	40000.0	1

Parameter	Value	Units	Species
AUC	5124.0	ng.hr.mL-1	Rattus norvegicus
CL	2.883	mL.min-1.kg-1	Rattus norvegicus
F	73.0	%	Rattus norvegicus
T1/2	7.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Kd	=	0.3	nM	9.52	Binding affinity to P38alpha MAPK (unknown origin) assessed as dissociation cons...	31445234
Mitogen-activated protein kinase 14	Kd	=	0.31	nM	9.51	Binding affinity to p38alpha by scintillation proximity assay	20218619
THP-1	IC50	=	1.5	nM	8.82	Inhibition of LPS-induced TNFalpha production in human THP1 cells after 3 hrs	20218619
Mitogen-activated protein kinase 14	Ki	=	2.3	nM	8.64	Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 h...	20218619
Mitogen-activated protein kinase 14	Ki	=	2.3	nM	8.64	Inhibition of P38alpha MAPK (unknown origin)	31445234
Blood	IC50	=	3.9	nM	8.41	Inhibition of IL-8 production in TNFalpha challenged human whole blood after 16 ...	20218619
MAP kinase-activated protein kinase 2	IC50	=	5.7	nM	8.24	Inhibition of LPS-induced MK2 phosphorylation in human whole blood treated 30 mi...	20218619
Mast/stem cell growth factor receptor Kit	Kd	=	13000.0	nM	4.89	Binding affinity to c-Kit by scintillation proximity assay	20218619
Vascular endothelial growth factor receptor 2	Kd	=	40000.0	nM	4.4	Binding affinity to Kdr by scintillation proximity assay	20218619
Tyrosine-protein kinase Lck	Kd	=	40000.0	nM	4.4	Binding affinity to Lck by scintillation proximity assay	20218619

PubMed	DOI	Target Context	# Activities
20218619	10.1021/jm100095x	Rattus norvegicus	5
20218619	10.1021/jm100095x	Mitogen-activated protein kinase 14	2
20218619	10.1021/jm100095x	Plasma	2
20218619	10.1021/jm100095x	Caco-2	2
31445234	10.1016/j.ejmech.2019.111624	Mitogen-activated protein kinase 14	2
20218619	10.1021/jm100095x	THP-1	1
20218619	10.1021/jm100095x	Blood	1
20218619	10.1021/jm100095x	Vascular endothelial growth factor receptor 2	1
20218619	10.1021/jm100095x	Tyrosine-protein kinase Lck	1
20218619	10.1021/jm100095x	Mast/stem cell growth factor receptor Kit	1
20218619	10.1021/jm100095x	MAP kinase-activated protein kinase 2	1

Data from ChEMBL 36 via Core Engine