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Compound Detail

CHEMBL5405406

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O=C1C[C@@](CO)(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405406
Phase Preclinical
Structure Type MOL
InChI Key YTFWEJVILOKXFU-JZQWIXKMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
-0.78
ALogP
11
HBA
7
HBD
203.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O12
MW 478.41
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.83

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19100.0 1
RAW264.7
CHEMBL612557
 IC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19100.0 nM 4.72 Antiinflammatory activity against LPS-stimulated dog DH82 cells assessed as redu... 37778427
RAW264.7 IC50 = 18900.0 nM 4.72 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 2
37778427 10.1016/j.bmcl.2023.129491 RAW264.7 2

Data from ChEMBL 36 via Core Engine