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Compound Detail

CHEMBL4096159

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COc1ccc2oc(=O)cc(-c3ccc(OC)c(F)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096159
Phase Preclinical
Structure Type MOL
InChI Key ZDRLYVVLLUJNDU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
3.62
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13FO4
MW 300.29
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Cytotoxicity against human HT29-D4 cells assessed as growth inhibition after 72 ... 28174064
A549 IC50 = 2500.0 nM 5.6 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 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