Compound Detail

CHEMBL515528

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CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515528
Phase	Preclinical
Structure Type	MOL
InChI Key	WOUMFZZOFGTIFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

3.69

ALogP

HBA

HBD

133.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Chymotrypsin-like elastase family member 1 CHEMBL3000	IC50	5.9	5.9	1250.0	1
Prolyl endopeptidase CHEMBL3202	IC50	5.9	5.9	1250.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.06	5.06	8770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Chymotrypsin-like elastase family member 1	IC50	=	1250.0	nM	5.9	Inhibition of Flavobacterium meningosepticum PEP	11809072
Prolyl endopeptidase	IC50	=	1250.0	nM	5.9	Inhibition of prolyl oligopeptidase (unknown origin)	24948566
NON-PROTEIN TARGET	IC50	=	8770.0	nM	5.06	Antioxidant activity assessed as ABTS radical scavenging activity after 6 mins b...	19450986

PubMed	DOI	Target Context	# Activities
19450986	10.1016/j.bmc.2009.04.064	NON-PROTEIN TARGET	3
11809072	10.1021/np010194b	Chymotrypsin-like elastase family member 1	1
19450986	10.1016/j.bmc.2009.04.064	Nucleic Acid	1
19450986	10.1016/j.bmc.2009.04.064	Radical scavenging activity	1
24948566	10.1016/j.bmcl.2014.05.091	Prolyl endopeptidase	1

Data from ChEMBL 36 via Core Engine