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Compound Detail

CHEMBL2441913

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O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441913
Phase Preclinical
Structure Type MOL
InChI Key LKSSBNKQWHOUQV-XBXARRHUSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
3.04
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FO4
MW 302.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.25

Activity Summary

IC50 6 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.5375 12800.0 4
Radical scavenging activity
CHEMBL613712
 IC50 4.89 4.89 12800.0 1
LNCaP
CHEMBL612518
 IC50 4.68 4.68 20800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 12800.0 nM 4.89 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 24080105
NON-PROTEIN TARGET IC50 = 12800.0 nM 4.89 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 27979593
LNCaP IC50 = 20800.0 nM 4.68 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 24080105
NON-PROTEIN TARGET IC50 = 29900.0 nM 4.52 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 27979593
NON-PROTEIN TARGET IC50 = 35800.0 nM 4.45 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 27979593
NON-PROTEIN TARGET IC50 = 51900.0 nM 4.29 Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay 27979593

Literature References

PubMed DOI Target Context # Activities
27979593 10.1016/j.bmcl.2016.12.007 NON-PROTEIN TARGET 4
24080105 10.1016/j.bmc.2013.08.057 LNCaP 3
24080105 10.1016/j.bmc.2013.08.057 Radical scavenging activity 1
30850166 10.1016/j.bmcl.2019.02.032 Unchecked 1

Data from ChEMBL 36 via Core Engine