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Compound Detail

CHEMBL4066932

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CC1=CCCC(C)(C)C12Cc1c(c(O)cc3oc4c(=O)c5c(O)cc(O)cc5oc4c13)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066932
Phase Preclinical
Structure Type MOL
InChI Key WFYYGXUQDPFFSI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
5.25
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H22O7
MW 434.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 2.11

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.35 5.35 4500.0 1
BV-2
CHEMBL614781
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4500.0 nM 5.35 Antiosteoporotic activity in mouse RAW264.7 cells assessed as inhibition of RANK... 28169537
BV-2 IC50 = 18000.0 nM 4.75 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