Compound Detail

CHEMBL5174656

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NC(=O)CNC(=O)COc1ccc2cc(Oc3ccccn3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5174656
Phase	Preclinical
Structure Type	MOL
InChI Key	OHMRDGIIUKRPOO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.4

MW (Da)

1.40

ALogP

HBA

HBD

116.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	4.7	4.7	20000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
CL	33.33	mL.min-1.kg-1	Homo sapiens
CL	45.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 7 subunit alpha	IC50	=	20000.0	nM	4.7	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for...	35436748
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	30000.0	nM	4.52	Inhibition of hERG channel by electrophysiology	35436748

PubMed	DOI	Target Context	# Activities
35436748	10.1016/j.bmc.2022.116743	ADMET	3
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