Compound Detail

CHEMBL3588943

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CC[C@H](C)C(=O)OC/C=C/c1ccc(OC(C)=O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3588943
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLACIACJCLRKRE-SYTKJHMZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.4

MW (Da)

3.22

ALogP

HBA

HBD

61.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	4.82	4.82	15000.0	1
SW-620 CHEMBL612262	IC50	4.66	4.66	21900.0	1
U-251 CHEMBL615022	IC50	4.55	4.55	28100.0	1
HCT-15 CHEMBL612263	IC50	4.47	4.47	34100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	15000.0	nM	4.82	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	25981689
SW-620	IC50	=	21900.0	nM	4.66	Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam...	25981689
U-251	IC50	=	28100.0	nM	4.55	Antiproliferative activity against human U251 cells after 72 hrs by sulforhodami...	25981689
HCT-15	IC50	=	34100.0	nM	4.47	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