Compound Detail

CHEMBL116888

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COc1cc(/C=C\c2ccc(OC)c(O)c2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116888
Phase	Preclinical
Structure Type	MOL
InChI Key	UQIWTPQGJCCTPA-PLNGDYQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

3.59

ALogP

HBA

HBD

47.9

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNU-423 CHEMBL1075584	IC50	7.82	7.82	15.0	1
HL-60 CHEMBL383	IC50	7.7	7.572	20.0	5
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.52	7.52	30.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNU-423	IC50	=	15.0	nM	7.82	Cytotoxicity against human SNU423 cells after 48 hrs by alamar blue assay	19117761
HL-60	IC50	=	20.0	nM	7.7	In vitro inhibitory concentration against proliferation of HL60R cells along wit...	12877593
HL-60	IC50	=	25.0	nM	7.6	In vitro inhibitory concentration against proliferation of HL60R cells	12877593
HL-60	IC50	=	30.0	nM	7.52	In vitro inhibitory concentration against proliferation of HL60 cells	12877593
HL-60	IC50	=	30.0	nM	7.52	Induction of apoptosis in human HL60 cells by flow cytometry	19117761
NON-PROTEIN TARGET	IC50	=	30.0	nM	7.52	Cytotoxicity against human UCI101 cells after 48 hrs by alamar blue assay	19117761
HL-60	IC50	=	30.0	nM	7.52	Induction of apoptosis in Homo sapiens (human) HL60 cells	-

PubMed	DOI	Target Context	# Activities
12877593	10.1021/jm030785u	HL-60	5
19117761	10.1016/j.bmc.2008.12.002	HL-60	1
19117761	10.1016/j.bmc.2008.12.002	NON-PROTEIN TARGET	1
19117761	10.1016/j.bmc.2008.12.002	SNU-423	1
-	10.1007/s00044-010-9450-y	HL-60	1

Data from ChEMBL 36 via Core Engine