Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4078097

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078097
Phase Preclinical
Structure Type MOL
InChI Key MPIKMKWERBRKSE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

304.7
MW (Da)
4.26
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.66
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 C16H10ClFO3
MW 304.70
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Cytotoxicity against human HT29-D4 cells assessed as growth inhibition after 72 ... 28174064
A549 IC50 = 110.0 nM 6.96 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 Unchecked 16
28174064 10.1016/j.bmc.2017.01.035 A549 6
28174064 10.1016/j.bmc.2017.01.035 No relevant target 1

Data from ChEMBL 36 via Core Engine