Compound Detail

CHEMBL1762711

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CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5cccc(O)c5OC431)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762711
Phase	Preclinical
Structure Type	MOL
InChI Key	QKFZJJQOGGWRIF-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 4.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	4.93	4.93	11700.0	1
HepG2 CHEMBL395	IC50	4.84	4.84	14300.0	1
MCF7 CHEMBL387	IC50	4.71	4.71	19400.0	1
BGC-823 CHEMBL614526	IC50	4.71	4.71	19300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	11700.0	nM	4.93	Antiproliferative activity against human SMMC7721 cells after 24 hrs by MTT assa...	21334116
HepG2	IC50	=	14300.0	nM	4.84	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	21334116
MCF7	IC50	=	19400.0	nM	4.71	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	21334116
BGC-823	IC50	=	19300.0	nM	4.71	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