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Compound Detail

CHEMBL4096267

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

Basic Information

ChEMBL ID CHEMBL4096267
Phase Preclinical
Structure Type MOL
InChI Key DEOBQVRUACXYKE-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
5.52
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H30O7
MW 466.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 2.10

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.5 5.5 3200.0 1
BV-2
CHEMBL614781
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3200.0 nM 5.5 Antiosteoporotic activity in mouse RAW264.7 cells assessed as inhibition of RANK... 28169537
BV-2 IC50 = 6700.0 nM 5.17 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