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

CHEMBL485875

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
COc1cc(C(=O)CCO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485875
Phase Preclinical
Structure Type MOL
InChI Key NXCPMSUBVRGTSE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
0.97
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H12O4
MW 196.20
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.70

Activity Summary

IC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
XF498
CHEMBL613533
 IC50 4.55 4.55 28410.0 1
RAW264.7
CHEMBL612557
 IC50 4.36 4.36 43800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
XF498 IC50 = 28410.0 nM 4.55 Anticancer activity against human XF498 cells by SRB assay 21420296
RAW264.7 IC50 = 43800.0 nM 4.36 Antiinflammatory activity in mouse RAW264.7 cells assessed as decrease in LPS-in... 25666824

Literature References

PubMed DOI Target Context # Activities
18471021 10.1021/np800097t Mycobacterium tuberculosis 1
20189399 10.1016/j.bmc.2010.01.046 Unchecked 1
20189399 10.1016/j.bmc.2010.01.046 ADMET 1
21420296 10.1016/j.bmcl.2011.02.104 A549 1
21420296 10.1016/j.bmcl.2011.02.104 SK-MEL-2 1
21420296 10.1016/j.bmcl.2011.02.104 XF498 1
21420296 10.1016/j.bmcl.2011.02.104 SK-OV-3 1
25666824 10.1016/j.bmcl.2015.01.034 RAW264.7 1

Data from ChEMBL 36 via Core Engine