Compound Detail

CHEMBL4852095

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc(Br)s3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4852095
Phase	Preclinical
Structure Type	MOL
InChI Key	UEGSPDFTPUXPLI-LXFAFOKJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

603.4

MW (Da)

5.10

ALogP

HBA

HBD

98.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.3	6.3	503.7	1
PC-3M CHEMBL4296484	IC50	6.21	6.21	619.4	1
HMEC CHEMBL614734	IC50	5.75	5.75	1772.0	1
HepG2 CHEMBL395	IC50	4.47	4.47	33908.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	503.7	nM	6.3	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
PC-3M	IC50	=	619.4	nM	6.21	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
HMEC	IC50	=	1772.0	nM	5.75	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
HepG2	IC50	=	33908.0	nM	4.47	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