Compound Detail

CHEMBL4782639

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CC(=O)OC1=C(O)C(=O)c2c(OC(C)=O)ccc(OC(C)=O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782639
Phase	Preclinical
Structure Type	MOL
InChI Key	MCWJEWIVHQGAON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.3

MW (Da)

1.25

ALogP

HBA

HBD

133.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.7	5.6567	200.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of bovine lung sGC assessed as reduction in GMP level incubated for 2...	33290062
Unchecked	IC50	=	500.0	nM	6.3	Inhibition of bovine lung sGC assessed as reduction in GMP level incubated for 2...	33290062
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of bovine lung sGC assessed as reduction in GMP level incubated for 2...	33290062
Unchecked	IC50	=	1400.0	nM	5.85	Inhibition of bovine lung sGC assessed as reduction in GMP level incubated for 2...	33290062
Unchecked	IC50	=	28000.0	nM	4.55	Inhibition of human sGC expressed in HUVEC cells assessed as reduction in GMP le...	33290062
Unchecked	IC50	=	29000.0	nM	4.54	Inhibition of human sGC expressed in HUVEC cells assessed as reduction in GMP le...	33290062

PubMed	DOI	Target Context	# Activities
33290062	10.1021/acs.jnatprod.0c00854	Unchecked	8

Data from ChEMBL 36 via Core Engine