Compound Detail

CHEMBL424418

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Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL424418
Phase	Preclinical
Structure Type	MOL
InChI Key	CZEBZOHAXRSHBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

3.60

ALogP

HBA

HBD

92.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	IC50	8.15	7.435	7.0	2
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	5.48	5.48	3300.0	1

Parameter	Value	Units	Species
CL	167.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	-	nM	Rattus norvegicus
F	-	%	Rattus norvegicus
T1/2	0.1317	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase p38	IC50	=	7.0	nM	8.15	Inhibition of Mitogen-activated protein kinase p38	10377223
MAP kinase p38	IC50	=	190.0	nM	6.72	Inhibition of LPS-induced release of Tumor necrosis factor-alpha (TNF-alpha) fro...	10377223
Mitogen-activated protein kinase 9	IC50	=	3300.0	nM	5.48	Inhibition of c-Jun N-terminal kinase 2-alpha 1	10377223

PubMed	DOI	Target Context	# Activities
10377223	10.1021/jm9805236	Rattus norvegicus	4
10377223	10.1021/jm9805236	MAP kinase p38	2
10377223	10.1021/jm9805236	RAF proto-oncogene serine/threonine-protein kinase	1
10377223	10.1021/jm9805236	Mitogen-activated protein kinase 9	1
10377223	10.1021/jm9805236	ADMET	1

Data from ChEMBL 36 via Core Engine