Compound Detail

CHEMBL303144

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C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL303144
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLQKJFNLHHGAQF-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

505.6

MW (Da)

6.81

ALogP

HBA

HBD

54.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	10.0	8.7233	0.1	3
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	10.0	10.0	0.1	1
MAP kinase p38 CHEMBL2094115	IC50	9.72	9.135	0.2	2
Unchecked CHEMBL612545	IC50	9.72	9.72	0.2	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.09	6.09	810.0	2
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	5.93	5.84	1170.0	3

Parameter	Value	Units	Species
CL	63.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	390.0	nM	Rattus norvegicus
F	85.0	%	Rattus norvegicus
T1/2	2.85	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	0.1	nM	10.0	Inhibition of wild type p38alpha	17855341
Mitogen-activated protein kinase 11	IC50	=	0.1	nM	10.0	Inhibition of wild type p38beta	17855341
MAP kinase p38	IC50	=	0.19	nM	9.72	Inhibition of Mitogen-activated protein kinase p38	10377223
Unchecked	IC50	=	0.19	nM	9.72	Inhibition of p38 MAPK	18578517
Mitogen-activated protein kinase 14	IC50	=	2.0	nM	8.7	Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.	15012994
MAP kinase p38	IC50	=	2.8	nM	8.55	Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro...	10377223
Mitogen-activated protein kinase 14	IC50	=	34.0	nM	7.47	Inhibition of p38alpha T106M mutant	17855341
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	810.0	nM	6.09	Inhibition of human c-Raf kinase	10377223
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	810.0	nM	6.09	Inhibition of human c-RAF at 10 uM	18578517
Mitogen-activated protein kinase 9	IC50	=	1170.0	nM	5.93	Inhibition of c-Jun N-terminal kinase 2-alpha 1	10377223
Mitogen-activated protein kinase 9	IC50	=	1170.0	nM	5.93	Inhibition of JNK2alpha1	18578517
Mitogen-activated protein kinase 9	IC50	=	2200.0	nM	5.66	Inhibition of c-Jun N-terminal kinase 2-alpha 2	10377223

PubMed	DOI	Target Context	# Activities
17855341	10.1074/jbc.m704236200	Mus musculus	4
10377223	10.1021/jm9805236	Rattus norvegicus	4
10377223	10.1021/jm9805236	MAP kinase p38	2
10377223	10.1021/jm9805236	Mitogen-activated protein kinase 9	2
17855341	10.1074/jbc.m704236200	Mitogen-activated protein kinase 14	2
18578517	10.1021/jm701529q	Mitogen-activated protein kinase 9	1
15012994	10.1016/j.bmcl.2003.12.023	Mitogen-activated protein kinase 14	1
18578517	10.1021/jm701529q	Unchecked	1
18578517	10.1021/jm701529q	RAF proto-oncogene serine/threonine-protein kinase	1
17855341	10.1074/jbc.m704236200	Mitogen-activated protein kinase 11	1
10377223	10.1021/jm9805236	ADMET	1
10377223	10.1021/jm9805236	Protein kinase C (PKC)	1
10377223	10.1021/jm9805236	cAMP-dependent protein kinase (PKA)	1
10377223	10.1021/jm9805236	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
10377223	10.1021/jm9805236	Epidermal growth factor receptor	1
10377223	10.1021/jm9805236	Tyrosine-protein kinase Lck	1
10377223	10.1021/jm9805236	RAF proto-oncogene serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine