Compound Detail

CHEMBL3588942

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CCCC(=O)Oc1ccc(/C=C/COC(C)=O)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3588942
Phase	Preclinical
Structure Type	MOL
InChI Key	HOQXDJJQJVPBRZ-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 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	5.12	5.12	7590.0	1
U-87 MG CHEMBL614247	IC50	4.98	4.98	10500.0	1
HCT-15 CHEMBL612263	IC50	4.77	4.77	17100.0	1
U-251 CHEMBL615022	IC50	4.34	4.34	45700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	7590.0	nM	5.12	Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam...	25981689
U-87 MG	IC50	=	10500.0	nM	4.98	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	25981689
HCT-15	IC50	=	17100.0	nM	4.77	Antiproliferative activity against human HCT15 cells after 72 hrs by sulforhodam...	25981689
U-251	IC50	=	45700.0	nM	4.34	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	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