Compound Detail

CHEMBL4859712

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C/C=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	CHEMBL4859712
Phase	Preclinical
Structure Type	MOL
InChI Key	GOQUTAOXOMXEAM-NGYDNVICSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.5

MW (Da)

4.09

ALogP

HBA

HBD

98.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.84	6.84	143.1	1
HMEC CHEMBL614734	IC50	6.37	6.37	423.8	1
PC-3M CHEMBL4296484	IC50	5.96	5.96	1095.0	1
HepG2 CHEMBL395	IC50	5.63	5.63	2341.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	143.1	nM	6.84	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
HMEC	IC50	=	423.8	nM	6.37	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
PC-3M	IC50	=	1095.0	nM	5.96	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
HepG2	IC50	=	2341.0	nM	5.63	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