Compound Detail

CHEMBL3588940

Enter ChEMBL ID:

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

CCC(=O)OC/C=C/c1ccc(OC(=O)CC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3588940
Phase	Preclinical
Structure Type	MOL
InChI Key	PSICOQVXYUXPFH-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

2.98

ALogP

HBA

HBD

61.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	4.54	4.54	28800.0	1
HCT-15 CHEMBL612263	IC50	4.53	4.53	29600.0	1
SW-620 CHEMBL612262	IC50	4.32	4.32	47400.0	1
U-251 CHEMBL615022	IC50	4.28	4.28	52600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	28800.0	nM	4.54	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	25981689
HCT-15	IC50	=	29600.0	nM	4.53	Antiproliferative activity against human HCT15 cells after 72 hrs by sulforhodam...	25981689
SW-620	IC50	=	47400.0	nM	4.32	Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam...	25981689
U-251	IC50	=	52600.0	nM	4.28	Antiproliferative activity against human U251 cells after 72 hrs by sulforhodami...	25981689

PubMed	DOI	Target Context	# Activities
25981689	10.1016/j.bmcl.2015.04.091	U-251	1
25981689	10.1016/j.bmcl.2015.04.091	HCT-15	1
25981689	10.1016/j.bmcl.2015.04.091	U-87 MG	1
25981689	10.1016/j.bmcl.2015.04.091	SW-620	1
25981689	10.1016/j.bmcl.2015.04.091	Staphylococcus aureus	1
25981689	10.1016/j.bmcl.2015.04.091	Escherichia coli	1

Data from ChEMBL 36 via Core Engine