Compound Detail

CHEMBL3588941

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CCCC(=O)OC/C=C/c1ccc(OC(C)=O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3588941
Phase	Preclinical
Structure Type	MOL
InChI Key	UHANZZHYVNKKSW-FNORWQNLSA-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 4.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	4.99	4.99	10230.0	1
U-87 MG CHEMBL614247	IC50	4.73	4.73	18500.0	1
HCT-15 CHEMBL612263	IC50	4.64	4.64	22800.0	1
U-251 CHEMBL615022	IC50	4.48	4.48	33300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	10230.0	nM	4.99	Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam...	25981689
U-87 MG	IC50	=	18500.0	nM	4.73	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	25981689
HCT-15	IC50	=	22800.0	nM	4.64	Antiproliferative activity against human HCT15 cells after 72 hrs by sulforhodam...	25981689
U-251	IC50	=	33300.0	nM	4.48	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