Compound Detail

CHEMBL1762709

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CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5cc(O)ccc5OC431)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762709
Phase	Preclinical
Structure Type	MOL
InChI Key	KXXWTAMFZMHMPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

3.76

ALogP

HBA

HBD

72.8

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.91	4.91	12300.0	1
SMMC-7721 CHEMBL613831	IC50	4.7	4.7	20000.0	1
MCF7 CHEMBL387	IC50	4.69	4.69	20600.0	1
BGC-823 CHEMBL614526	IC50	4.49	4.49	32500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	12300.0	nM	4.91	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	21334116
SMMC-7721	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human SMMC7721 cells after 24 hrs by MTT assa...	21334116
MCF7	IC50	=	20600.0	nM	4.69	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	21334116
BGC-823	IC50	=	32500.0	nM	4.49	Antiproliferative activity against human BGC823 cells after 24 hrs by MTT assay	21334116

PubMed	DOI	Target Context	# Activities
21334116	10.1016/j.ejmech.2011.01.051	MCF7	1
21334116	10.1016/j.ejmech.2011.01.051	BGC-823	1
21334116	10.1016/j.ejmech.2011.01.051	SMMC-7721	1
21334116	10.1016/j.ejmech.2011.01.051	HepG2	1

Data from ChEMBL 36 via Core Engine