Compound Detail

CHEMBL259732

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CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259732
Phase	Preclinical
Structure Type	MOL
InChI Key	VJKLIZVDVSRNBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.5

MW (Da)

3.64

ALogP

HBA

HBD

39.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.19

Ki 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	9.19	9.19	0.7	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	8.89	8.89	1.3	1
Unchecked CHEMBL612545	Ki	5.98	5.98	1050.0	1
Unchecked CHEMBL612545	IC50	5.91	5.91	1218.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	0.65	nM	9.19	Inhibition of human ERG channel	18221879
Sigma non-opioid intracellular receptor 1	Ki	=	1.28	nM	8.89	Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig b...	18221879
Unchecked	Ki	=	1050.0	nM	5.98	Displacement of [3H]ditolylguanidine from sigma 2 opioid receptor in rat liver	18221879
Unchecked	IC50	=	1218.0	nM	5.91	Inhibition of adrenergic alpha 1 receptor	18221879

PubMed	DOI	Target Context	# Activities
18221879	10.1016/j.bmc.2007.12.045	Unchecked	5
18221879	10.1016/j.bmc.2007.12.045	Sigma non-opioid intracellular receptor 1	1
18221879	10.1016/j.bmc.2007.12.045	5-hydroxytryptamine receptor 1A	1
18221879	10.1016/j.bmc.2007.12.045	Sodium-dependent serotonin transporter	1
18221879	10.1016/j.bmc.2007.12.045	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine