Compound Detail

CHEMBL5170090

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N#Cc1ccc(COc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5170090
Phase	Preclinical
Structure Type	MOL
InChI Key	KUNDOFRNYJIMMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

2.73

ALogP

HBA

HBD

78.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	6.02	6.02	960.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.25	5.25	5610.0	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 7 subunit alpha	IC50	=	960.0	nM	6.02	Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for...	35436748
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5610.0	nM	5.25	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