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Compound Detail

CHEMBL4094557

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COc1ccc(-c2cc(=O)oc3ccc(F)cc23)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094557
Phase Preclinical
Structure Type MOL
InChI Key SKOCUWMBMHAFSD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.31
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11FO4
MW 286.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 28174064
Unchecked IC50 = 10500.0 nM 4.98 Cytotoxicity against human HT29-D4 cells assessed as growth inhibition after 72 ... 28174064

Literature References

PubMed DOI Target Context # Activities
28174064 10.1016/j.bmc.2017.01.035 A549 1
28174064 10.1016/j.bmc.2017.01.035 Unchecked 1
28174064 10.1016/j.bmc.2017.01.035 No relevant target 1

Data from ChEMBL 36 via Core Engine