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

CHEMBL4088548

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
C=C1CCCC(C)(C)[C@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088548
Phase Preclinical
Structure Type MOL
InChI Key ROCKAKPPZWGROR-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
5.51
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.37
QED
1
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 C26H28O6
MW 436.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 2.07

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.75 5.75 1800.0 1
BV-2
CHEMBL614781
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1800.0 nM 5.75 Antiosteoporotic activity in mouse RAW264.7 cells assessed as inhibition of RANK... 28169537
BV-2 IC50 = 8100.0 nM 5.09 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 28169537

Literature References

PubMed DOI Target Context # Activities
28169537 10.1021/acs.jnatprod.5b01164 RAW264.7 2
28169537 10.1021/acs.jnatprod.5b01164 BV-2 1

Data from ChEMBL 36 via Core Engine