Compound Detail

CHEMBL228073

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CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]45C[C@@H](O)[C@H]4C(C(C)=O)=CC[C@H]5[C@]3(C)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL228073
Phase	Preclinical
Structure Type	MOL
InChI Key	CAMNRSFPFNRTLQ-JYDWNUQHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.7

MW (Da)

5.86

ALogP

HBA

HBD

63.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.54	8.54	2.9	1
HCT-116 CHEMBL394	IC50	8.54	8.54	2.9	1
HepG2 CHEMBL395	IC50	8.42	8.42	3.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2.9	nM	8.54	Anticancer activity against human HCT-116 cells assessed as inhibition of cell g...	33940466
MCF7	IC50	=	2.9	nM	8.54	Anticancer activity against human MCF7 cells assessed as inhibition of cell grow...	33940466
HepG2	IC50	=	3.8	nM	8.42	Anticancer activity against human HepG2 cells assessed as inhibition of cell gro...	33940466

PubMed	DOI	Target Context	# Activities
17455979	10.1021/np070020f	Catenin beta-1	1
33940466	10.1016/j.ejmech.2021.113491	HCT-116	1
33940466	10.1016/j.ejmech.2021.113491	HepG2	1
33940466	10.1016/j.ejmech.2021.113491	MCF7	1

Data from ChEMBL 36 via Core Engine