Compound Detail

CHEMBL4852756

Enter ChEMBL ID:

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

C/C=C/C(=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	CHEMBL4852756
Phase	Preclinical
Structure Type	MOL
InChI Key	NGQMAHQAFZCTBL-GRVBUYJHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

3.54

ALogP

HBA

HBD

98.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3M CHEMBL4296484	IC50	7.91	7.91	12.4	1
A549 CHEMBL392	IC50	7.4	7.4	40.2	1
HMEC CHEMBL614734	IC50	7.1	7.1	79.5	1
MCF7 CHEMBL387	IC50	4.09	4.09	80858.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3M	IC50	=	12.38	nM	7.91	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
A549	IC50	=	40.18	nM	7.4	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
HMEC	IC50	=	79.46	nM	7.1	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
MCF7	IC50	=	80858.0	nM	4.09	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