Compound Detail

CHEMBL4649217

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CCOC(=O)CCC(=O)O/N=C1\C=C2C[C@H](C)[C@@]3(C)Cc4cc(OC)c(OC)c(OC)c4C23C(OC)=C1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649217
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBEWDYNSLRBFOB-AMZXDRCZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.6

MW (Da)

4.24

ALogP

HBA

HBD

111.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.08	5.08	8400.0	1
HeLa CHEMBL399	IC50	5.08	5.08	8370.0	1
Unchecked CHEMBL612545	IC50	4.65	4.65	22550.0	1
DU-145 CHEMBL613508	IC50	4.6	4.6	25000.0	1
HEK293 CHEMBL614818	IC50	4.07	4.07	85390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	8400.0	nM	5.08	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32631552
HeLa	IC50	=	8370.0	nM	5.08	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32631552
Unchecked	IC50	=	22550.0	nM	4.65	Antiproliferative activity against human RKOP3 cells assessed as reduction in ce...	32631552
DU-145	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human DU145 cells assessed as reduction in ce...	32631552
HEK293	IC50	=	85390.0	nM	4.07	Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ...	32631552

PubMed	DOI	Target Context	# Activities
32631552	10.1016/j.bmcl.2020.127354	A549	2
32631552	10.1016/j.bmcl.2020.127354	Unchecked	2
32631552	10.1016/j.bmcl.2020.127354	DU-145	2
32631552	10.1016/j.bmcl.2020.127354	HeLa	2
32631552	10.1016/j.bmcl.2020.127354	HEK293	1

Data from ChEMBL 36 via Core Engine