Compound Detail

CHEMBL4870295

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4870295
Phase	Preclinical
Structure Type	MOL
InChI Key	VRHBMRXDZUQXBW-AMHVUCMBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.7

MW (Da)

4.51

ALogP

HBA

HBD

137.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HMEC CHEMBL614734	IC50	5.61	5.61	2436.0	1
PC-3M CHEMBL4296484	IC50	5.6	5.6	2523.0	1
HepG2 CHEMBL395	IC50	4.96	4.96	10905.0	1
A549 CHEMBL392	IC50	4.95	4.95	11232.0	1
MCF7 CHEMBL387	IC50	4.05	4.05	89134.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HMEC	IC50	=	2436.0	nM	5.61	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
PC-3M	IC50	=	2523.0	nM	5.6	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
HepG2	IC50	=	10905.0	nM	4.96	Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m...	34098082
A549	IC50	=	11232.0	nM	4.95	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
MCF7	IC50	=	89134.0	nM	4.05	Cytotoxicity in human MCF7 cells assessed as inhibition of cell proliferation me...	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