Compound Detail

CHEMBL3810225

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COc1c(-c2ccc(O)c(CC=C(C)C)c2)oc2cc(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3810225
Phase	Preclinical
Structure Type	MOL
InChI Key	RFPGFYAPDRVXAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

4.09

ALogP

HBA

HBD

100.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hep 3B2 CHEMBL4296437	IC50	6.0	6.0	990.0	1
RAW264.7 CHEMBL612557	IC50	4.92	4.92	12100.0	1
HepG2 CHEMBL395	IC50	4.3	4.3	50510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hep 3B2	IC50	=	990.0	nM	6.0	Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat...	36549116
RAW264.7	IC50	=	12100.0	nM	4.92	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	26841168
HepG2	IC50	=	50510.0	nM	4.3	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	36549116

PubMed	DOI	Target Context	# Activities
36549116	10.1016/j.ejmech.2022.115006	Hep 3B2	5
26841168	10.1021/acs.jnatprod.5b00877	RAW264.7	2
26841168	10.1021/acs.jnatprod.5b00877	Tyrosine-protein phosphatase non-receptor type 1	1
36549116	10.1016/j.ejmech.2022.115006	HepG2	1
36549116	10.1016/j.ejmech.2022.115006	Fibroblast growth factor receptor 1	1

Data from ChEMBL 36 via Core Engine