Compound Detail

CHEMBL3971777

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O=C(c1ccc2cc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2n1)N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3971777
Phase	Preclinical
Structure Type	MOL
InChI Key	REGLDXIVBNZLDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.4

MW (Da)

3.37

ALogP

HBA

HBD

88.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	6.09	6.09	810.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	6.09	6.09	810.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.37	5.37	4270.0	1

Parameter	Value	Units	Species
CL	-	-	Rattus norvegicus
F	-	%	Rattus norvegicus
t1/2	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	810.0	nM	6.09	FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE...	-
Sodium channel protein type 7 subunit alpha	IC50	=	810.0	nM	6.09	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for...	35436748
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4270.0	nM	5.37	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