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Compound Detail

CHEMBL4854226

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COc1c2c3c(c4c1OCO4)-c1ccccc1[C@H](O)[C@H]3N(C(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854226
Phase Preclinical
Structure Type MOL
InChI Key WSGFYQSFDAPOLT-IRXDYDNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.58
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO5
MW 353.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.33

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 16000.0 nM 4.8 Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... 33822610

Literature References

PubMed DOI Target Context # Activities
33822610 10.1021/acs.jnatprod.1c00055 BV-2 2

Data from ChEMBL 36 via Core Engine