Compound Detail

CHEMBL1916525

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[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1916525
Phase	Preclinical
Structure Type	MOL
InChI Key	GDMRDDHHMLMCON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.4

MW (Da)

4.92

ALogP

HBA

HBD

63.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	9.55	9.55	0.3	1
THP-1 CHEMBL614245	IC50	8.72	8.72	1.9	1
Blood CHEMBL613416	IC50	8.27	8.27	5.4	1

Parameter	Value	Units	Species
AUC	23.42	ng.hr.mL-1	Rattus norvegicus
CL	59.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	90.0	nM	Rattus norvegicus
F	10.0	%	Rattus norvegicus
T1/2	4.6	hr	Rattus norvegicus
Tmax	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	0.28	nM	9.55	Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis	21999461
THP-1	IC50	=	1.9	nM	8.72	Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu...	21999461
Blood	IC50	=	5.4	nM	8.27	Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind...	21999461

PubMed	DOI	Target Context	# Activities
21999461	10.1021/jm200975u	Rattus norvegicus	7
21999461	10.1021/jm200975u	Mitogen-activated protein kinase 14	1
21999461	10.1021/jm200975u	THP-1	1
21999461	10.1021/jm200975u	Blood	1

Data from ChEMBL 36 via Core Engine