Compound Detail

CHEMBL3962762

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CC(=O)c1ccc(Oc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3962762
Phase	Preclinical
Structure Type	MOL
InChI Key	BVCBGQASRGPDLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

3.28

ALogP

HBA

HBD

71.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.77	5.77	1700.0	1
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	5.7	5.7	2010.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.63	4.63	23600.0	1

Parameter	Value	Units	Species
CL	6.667	mL.min-1.kg-1	Rattus norvegicus
F	54.0	%	Rattus norvegicus
T1/2	3.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	1700.0	nM	5.77	FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE...	-
Sodium channel protein type 7 subunit alpha	IC50	=	2010.0	nM	5.7	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for...	35436748
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	23600.0	nM	4.63	Inhibition of hERG channel by electrophysiology	35436748

PubMed	DOI	Target Context	# Activities
35436748	10.1016/j.bmc.2022.116743	ADMET	5
35436748	10.1016/j.bmc.2022.116743	No relevant target	2
35436748	10.1016/j.bmc.2022.116743	Sodium channel protein type 7 subunit alpha	1
35436748	10.1016/j.bmc.2022.116743	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine