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Compound Detail

CHEMBL5428729

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O=C(O)[C@H]1O[C@@H](Oc2cc3c(c(O)c2O)C(=O)[C@@H](CO)[C@](CO)(c2ccccc2)O3)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428729
Phase Preclinical
Structure Type MOL
InChI Key RPXRWMWFCFRXNZ-PHYDKZRNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
-1.56
ALogP
12
HBA
8
HBD
223.7
PSA (Ų)
0.21
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24O13
MW 508.43
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 1.97

Activity Summary

IC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.24 4.24 57500.0 1
RAW264.7
CHEMBL612557
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 57500.0 nM 4.24 Antiinflammatory activity against LPS-stimulated dog DH82 cells assessed as redu... 37778427
RAW264.7 IC50 = 68000.0 nM 4.17 Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed a... 37778427

Literature References

PubMed DOI Target Context # Activities
37778427 10.1016/j.bmcl.2023.129491 Unchecked 1
37778427 10.1016/j.bmcl.2023.129491 RAW264.7 1

Data from ChEMBL 36 via Core Engine