Compound Detail

CHEMBL2112487

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O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112487
Phase	Preclinical
Structure Type	MOL
InChI Key	ICYHUFIOOVJJSS-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.2

MW (Da)

1.94

ALogP

HBA

HBD

64.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sulfonylurea receptors; K-ATP channels CHEMBL2095152	EC50	7.59	6.91	25.7	2
Sulfonylurea receptor 2, Kir6.2 CHEMBL2095198	EC50	7.2	6.715	63.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sulfonylurea receptors; K-ATP channels	EC50	=	25.7	nM	7.59	Evaluated for K-ATP activity in terms of membrane potential change, through guin...	15163197
Sulfonylurea receptor 2, Kir6.2	EC50	=	63.1	nM	7.2	Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel...	17154517
Sulfonylurea receptors; K-ATP channels	EC50	=	588.84	nM	6.23	K-ATP activity in terms of stable twitch response through field-stimulated landr...	15163197
Sulfonylurea receptor 2, Kir6.2	EC50	=	588.84	nM	6.23	Activity against pig bladder KATP channel opening assessed as ability to relax f...	17154517

PubMed	DOI	Target Context	# Activities
17154517	10.1021/jm060549u	Sulfonylurea receptor 2, Kir6.2	4
15163197	10.1021/jm030357o	Sulfonylurea receptors; K-ATP channels	2

Data from ChEMBL 36 via Core Engine