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Compound Detail

CHEMBL3588944

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COc1cc(/C=C/COC(=O)C(C)C)ccc1OC(=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3588944
Phase Preclinical
Structure Type MOL
InChI Key RWETVSSIRIMMBD-VOTSOKGWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.47
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24O5
MW 320.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.41

Activity Summary

IC50 3 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.53 4.53 29400.0 1
HCT-15
CHEMBL612263
 IC50 4.46 4.46 34600.0 1
SW-620
CHEMBL612262
 IC50 4.45 4.45 35500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 29400.0 nM 4.53 Antiproliferative activity against human U87MG cells after 72 hrs by sulforhodam... 25981689
HCT-15 IC50 = 34600.0 nM 4.46 Antiproliferative activity against human HCT15 cells after 72 hrs by sulforhodam... 25981689
SW-620 IC50 = 35500.0 nM 4.45 Antiproliferative activity against human SW620 cells after 72 hrs by sulforhodam... 25981689

Literature References

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