Compound Detail

CHEMBL4858684

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCCCCCCCC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858684
Phase	Preclinical
Structure Type	MOL
InChI Key	BQIDOZPUXUGTTC-BSCAUQEJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.7

MW (Da)

6.88

ALogP

HBA

HBD

98.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.27	6.27	538.8	1
HMEC CHEMBL614734	IC50	6.03	6.03	936.2	1
PC-3M CHEMBL4296484	IC50	5.9	5.9	1248.0	1
HepG2 CHEMBL395	IC50	4.28	4.28	53104.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	538.8	nM	6.27	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
HMEC	IC50	=	936.2	nM	6.03	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
PC-3M	IC50	=	1248.0	nM	5.9	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
HepG2	IC50	=	53104.0	nM	4.28	Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m...	34098082

PubMed	DOI	Target Context	# Activities
34098082	10.1016/j.bmcl.2021.128174	PC-3M	1
34098082	10.1016/j.bmcl.2021.128174	HMEC	1
34098082	10.1016/j.bmcl.2021.128174	A549	1
34098082	10.1016/j.bmcl.2021.128174	MCF7	1
34098082	10.1016/j.bmcl.2021.128174	HepG2	1

Data from ChEMBL 36 via Core Engine