Compound Detail

CHEMBL4867624

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cccs3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4867624
Phase	Preclinical
Structure Type	MOL
InChI Key	XINUGUXSINPSAG-ZFIFVKQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.5

MW (Da)

4.34

ALogP

HBA

HBD

98.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.17	7.17	68.4	1
HMEC CHEMBL614734	IC50	6.17	6.17	672.5	1
PC-3M CHEMBL4296484	IC50	6.11	6.11	769.6	1
MCF7 CHEMBL387	IC50	4.58	4.58	26480.0	1
HepG2 CHEMBL395	IC50	4.57	4.57	26887.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	68.43	nM	7.17	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
HMEC	IC50	=	672.5	nM	6.17	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
PC-3M	IC50	=	769.6	nM	6.11	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
MCF7	IC50	=	26480.0	nM	4.58	Cytotoxicity in human MCF7 cells assessed as inhibition of cell proliferation me...	34098082
HepG2	IC50	=	26887.0	nM	4.57	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