Compound Detail

CHEMBL1462108

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COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1462108
Phase	Preclinical
Structure Type	MOL
InChI Key	CLBLWDSQANNIBO-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.3

MW (Da)

3.71

ALogP

HBA

HBD

65.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.19	6.075	650.0	2
Perilipin-1/ABHD5 CHEMBL3883313	IC50	5.48	5.48	3339.0	1
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 CHEMBL3885501	IC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	650.0	nM	6.19	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	28038941
NON-PROTEIN TARGET	IC50	=	1090.0	nM	5.96	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	28038941
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5	IC50	=	3300.0	nM	5.48	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Perilipin-1/ABHD5	IC50	=	3339.0	nM	5.48	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-

PubMed	DOI	Target Context	# Activities
28038941	10.1016/j.bmc.2016.12.019	NON-PROTEIN TARGET	5
28038941	10.1016/j.bmc.2016.12.019	HepG2	3
28038941	10.1016/j.bmc.2016.12.019	Molecular identity unknown	3

Data from ChEMBL 36 via Core Engine