Compound Detail

CHEMBL81491

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CC(C)(O)c1ccc(C(CC2=CCC(=O)N=C2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL81491
Phase	Preclinical
Structure Type	MOL
InChI Key	FHOUGFYGTBEGKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.5

MW (Da)

4.90

ALogP

HBA

HBD

81.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.15

Ki 1 meas. best 4.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254	IC50	9.15	9.15	0.7	1
Unchecked CHEMBL612545	IC50	7.22	7.22	60.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	4.25	4.25	55900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic-AMP phosphodiesterase 4A	IC50	=	0.7	nM	9.15	In vitro inhibitory activity was determined against human Phosphodiesterase 4 is...	12773045
Unchecked	IC50	=	60.0	nM	7.22	In vitro inhibition of PLS- induced TNF-alpha production in human whole blood (H...	12773045
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	55900.0	nM	4.25	In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected wit...	12773045

PubMed	DOI	Target Context	# Activities
12773045	10.1021/jm0204542	3',5'-cyclic-AMP phosphodiesterase 4A	1
12773045	10.1021/jm0204542	Unchecked	1
12773045	10.1021/jm0204542	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine