Compound Detail

CHEMBL3588945

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3588945
Phase	Preclinical
Structure Type	MOL
InChI Key	PEENEBPZOQREGJ-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.4

MW (Da)

3.76

ALogP

HBA

HBD

61.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	5.11	5.11	7850.0	1
U-87 MG CHEMBL614247	IC50	4.76	4.76	17300.0	1
HCT-15 CHEMBL612263	IC50	4.54	4.54	28800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	7850.0	nM	5.11	Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam...	25981689
U-87 MG	IC50	=	17300.0	nM	4.76	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	25981689
HCT-15	IC50	=	28800.0	nM	4.54	Antiproliferative activity against human HCT15 cells after 72 hrs by sulforhodam...	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	U-87 MG	1
25981689	10.1016/j.bmcl.2015.04.091	HCT-15	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