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Compound Detail

CHEMBL4214645

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COc1c2c(cc3ccc(=O)oc13)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214645
Phase Preclinical
Structure Type MOL
InChI Key NICQCGJTFKXBAZ-GDBMZVCRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.3
MW (Da)
2.09
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O8
MW 372.33
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 2.01

Activity Summary

IC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 11800.0 nM 4.93 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