Compound Detail

CHEMBL4852086

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CCCCCCCCCCCCCC(=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	CHEMBL4852086
Phase	Preclinical
Structure Type	MOL
InChI Key	WKXBAKMMTFWPPC-GYMSUEAGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

624.8

MW (Da)

7.66

ALogP

HBA

HBD

98.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.97	5.97	1070.0	1
PC-3M CHEMBL4296484	IC50	5.76	5.76	1725.0	1
HMEC CHEMBL614734	IC50	5.56	5.56	2752.0	1
HepG2 CHEMBL395	IC50	4.05	4.05	88714.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1070.0	nM	5.97	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
PC-3M	IC50	=	1725.0	nM	5.76	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
HMEC	IC50	=	2752.0	nM	5.56	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
HepG2	IC50	=	88714.0	nM	4.05	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