Compound Detail

CHEMBL4758989

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C=Cc1cc(O)cc2ccc3c(C)c(O)ccc3c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4758989
Phase	Preclinical
Structure Type	MOL
InChI Key	GSSPKCPIRDPBQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

250.3

MW (Da)

4.36

ALogP

HBA

HBD

40.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	5.77	5.77	1700.0	1
RAW264.7 CHEMBL612557	IC50	4.98	4.94	10500.0	2
AGS CHEMBL613860	IC50	4.48	4.48	32900.0	1
SGC-7901 CHEMBL614909	IC50	4.45	4.45	35900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	1700.0	nM	5.77	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	29280630
RAW264.7	IC50	=	10500.0	nM	4.98	Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-i...	29280630
RAW264.7	IC50	=	12700.0	nM	4.9	Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-i...	29280630
AGS	IC50	=	32900.0	nM	4.48	Antiproliferative activity against human AGS cells assessed as reduction in cell...	33064469
SGC-7901	IC50	=	35900.0	nM	4.45	Antiproliferative activity against human SGC-7901 cells assessed as reduction in...	33064469

PubMed	DOI	Target Context	# Activities
29280630	10.1021/acs.jnatprod.7b00619	RAW264.7	2
29280630	10.1021/acs.jnatprod.7b00619	Unchecked	2
33064469	10.1021/acs.jnatprod.0c00499	SGC-7901	1
33064469	10.1021/acs.jnatprod.0c00499	AGS	1
29280630	10.1021/acs.jnatprod.7b00619	No relevant target	1

Data from ChEMBL 36 via Core Engine