Compound Detail

CHEMBL3964900

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N#Cc1ccc(Oc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3964900
Phase	Preclinical
Structure Type	MOL
InChI Key	BZEQTXGNCCKNKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

2.94

ALogP

HBA

HBD

78.2

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	5.83	5.83	1470.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.83	5.83	1480.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.28	5.28	5200.0	1

Parameter	Value	Units	Species
CL	33.33	mL.min-1.kg-1	Rattus norvegicus
F	89.0	%	Rattus norvegicus
T1/2	6.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	1480.0	nM	5.83	FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE...	-
Sodium channel protein type 7 subunit alpha	IC50	=	1470.0	nM	5.83	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for...	35436748
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5200.0	nM	5.28	Inhibition of hERG channel by electrophysiology	35436748

PubMed	DOI	Target Context	# Activities
35436748	10.1016/j.bmc.2022.116743	ADMET	4
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