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

CHEMBL4083205

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
O=C1C=CC[C@H](/C=C/c2ccc(F)cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083205
Phase Preclinical
Structure Type MOL
InChI Key NDEKIBDLMYKCQU-UVMWJGKXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
2.71
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
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 C13H11FO2
MW 218.23
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.67

Activity Summary

IC50 3 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.99 4.99 10200.0 1
HBL-100
CHEMBL614811
 IC50 4.85 4.85 14100.0 1
MCF7
CHEMBL387
 IC50 4.12 4.12 76200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human A549 cells after 48 hrs by CellTiter-Gl... 28214230
HBL-100 IC50 = 14100.0 nM 4.85 Antiproliferative activity against human HBL100 cells after 48 hrs by CellTiter-... 28214230
MCF7 IC50 = 76200.0 nM 4.12 Antiproliferative activity against human MCF7 cells after 48 hrs by CellTiter-Gl... 28214230

Literature References

PubMed DOI Target Context # Activities
28214230 10.1016/j.bmc.2017.02.004 A549 1
28214230 10.1016/j.bmc.2017.02.004 MCF7 1
28214230 10.1016/j.bmc.2017.02.004 HBL-100 1
28214230 10.1016/j.bmc.2017.02.004 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine