Compound Detail

CHEMBL5561980

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Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5561980
Phase	Preclinical
Structure Type	MOL
InChI Key	MFLMYZVCGTZAJN-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

2.25

ALogP

HBA

HBD

113.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-sensitive inward rectifier potassium channel 1 CHEMBL1293292	IC50	8.33	8.11	4.7	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-sensitive inward rectifier potassium channel 1	IC50	=	4.7	nM	8.33	Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins ...	38807539
ATP-sensitive inward rectifier potassium channel 1	IC50	=	13.0	nM	7.89	Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by t...	38807539
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3600.0	nM	5.44	Inhibition of human ERG expressed in HEK293 cells incubated for 2 to 5 mins by M...	38807539

PubMed	DOI	Target Context	# Activities
38807539	10.1021/acs.jmedchem.4c00893	ATP-sensitive inward rectifier potassium channel 1	2
38807539	10.1021/acs.jmedchem.4c00893	Voltage-gated inwardly rectifying potassium channel KCNH2	2
38807539	10.1021/acs.jmedchem.4c00893	ADMET	2

Data from ChEMBL 36 via Core Engine