Compound Detail

CHEMBL4203698

Enter ChEMBL ID:

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

CCCCCCCCCC(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@]23c2c(cc(OC)c(OC)c2OC)C[C@]3(C)[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4203698
Phase	Preclinical
Structure Type	MOL
InChI Key	COUFYWBOYMFSSU-HKWWFZAJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

570.7

MW (Da)

6.23

ALogP

HBA

HBD

89.5

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.72	4.72	18900.0	1
A549 CHEMBL392	IC50	4.64	4.64	23000.0	1
HeLa CHEMBL399	IC50	4.29	4.29	51440.0	1
MCF7 CHEMBL387	IC50	4.15	4.15	71430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	18900.0	nM	4.72	Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay	29501940
A549	IC50	=	23000.0	nM	4.64	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	29501940
HeLa	IC50	=	51440.0	nM	4.29	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29501940
MCF7	IC50	=	71430.0	nM	4.15	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	29501940

PubMed	DOI	Target Context	# Activities
29501940	10.1016/j.ejmech.2018.02.066	Unchecked	1
29501940	10.1016/j.ejmech.2018.02.066	HEK293	1
29501940	10.1016/j.ejmech.2018.02.066	DU-145	1
29501940	10.1016/j.ejmech.2018.02.066	MCF7	1
29501940	10.1016/j.ejmech.2018.02.066	A549	1
29501940	10.1016/j.ejmech.2018.02.066	HeLa	1

Data from ChEMBL 36 via Core Engine