Compound Detail

CHEMBL2152488

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CCCC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2152488
Phase	Preclinical
Structure Type	MOL
InChI Key	WVNHYQZOJMNKPX-YMILTQATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.3

MW (Da)

-0.74

ALogP

HBA

HBD

156.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	6.39	6.39	410.0	1
HCT-15 CHEMBL612263	IC50	5.72	5.72	1910.0	1
U-87 MG CHEMBL614247	IC50	5.41	5.41	3890.0	1
U-251 CHEMBL615022	IC50	4.71	4.71	19700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	410.0	nM	6.39	Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam...	25981689
HCT-15	IC50	=	1910.0	nM	5.72	Antiproliferative activity against human HCT15 cells after 72 hrs by sulforhodam...	25981689
U-87 MG	IC50	=	3890.0	nM	5.41	Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam...	25981689
U-251	IC50	=	19700.0	nM	4.71	Antiproliferative activity against human U251 cells after 72 hrs by sulforhodami...	25981689

PubMed	DOI	Target Context	# Activities
23025417	10.1021/np300402k	Unchecked	1
25981689	10.1016/j.bmcl.2015.04.091	SW-620	1
25981689	10.1016/j.bmcl.2015.04.091	HCT-15	1
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	Staphylococcus aureus	1
25981689	10.1016/j.bmcl.2015.04.091	Escherichia coli	1

Data from ChEMBL 36 via Core Engine