Compound Detail

CHEMBL498715

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CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498715
Phase	Preclinical
Structure Type	MOL
InChI Key	VPDDQCXWJMAIAY-HTXNQAPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

7.14

ALogP

HBA

HBD

66.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 6.15

IC50 2 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	EC50	6.15	5.825	713.0	2
RPMI-8226 CHEMBL614882	IC50	5.52	5.52	3000.0	1
Radical scavenging activity CHEMBL613712	IC50	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	EC50	=	713.0	nM	6.15	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess...	18667320
RPMI-8226	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human RPMI 8226 cells assessed as reduction i...	34969245
RAW264.7	EC50	=	3200.0	nM	5.5	Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs...	18667320
Radical scavenging activity	IC50	=	33000.0	nM	4.48	Antioxidant activity assessed as residual DPPH radical scavenging activity after...	21216503

PubMed	DOI	Target Context	# Activities
18667320	10.1016/j.bmc.2008.07.006	RAW264.7	3
34969245	10.1021/acs.jnatprod.1c00649	MM1.S	2
34969245	10.1021/acs.jnatprod.1c00649	Unchecked	2
21216503	10.1016/j.ejmech.2010.12.016	Radical scavenging activity	1
21216503	10.1016/j.ejmech.2010.12.016	NON-PROTEIN TARGET	1
34969245	10.1021/acs.jnatprod.1c00649	RPMI-8226	1
34969245	10.1021/acs.jnatprod.1c00649	B-cell	1

Data from ChEMBL 36 via Core Engine