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Compound Detail

CHEMBL4211474

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O=c1ccc2cc3c(cc2o1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211474
Phase Preclinical
Structure Type MOL
InChI Key LSZDBZCFYHVDIN-WMZOPIPTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
2.08
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H14O7
MW 342.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.87

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 7200.0 nM 5.14 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 30350995

Literature References

PubMed DOI Target Context # Activities
30350995 10.1021/acs.jnatprod.8b00585 BV-2 2

Data from ChEMBL 36 via Core Engine