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Compound Detail

CHEMBL3753121

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COc1cc(/C=C/CO)ccc1O[C@H](CO)[C@@H](O)c1cc(OC)c(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753121
Phase Preclinical
Structure Type MOL
InChI Key FUWNQIGKSVFDTR-UHDDOPSISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
1.90
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O8
MW 406.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.23

Activity Summary

IC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.04 5.04 9140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 9140.0 nM 5.04 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 26774654

Literature References

PubMed DOI Target Context # Activities
26774654 10.1016/j.bmcl.2016.01.008 ADMET 1
26774654 10.1016/j.bmcl.2016.01.008 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine