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Compound Detail

CHEMBL5206866

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COc1ccc(C2c3c(OC)cc(OC)cc3C(=O)C2c2cc(OC)cc(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206866
Phase Preclinical
Structure Type MOL
InChI Key SSTLSWMLUWHTLJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
4.84
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O6
MW 434.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 46000.0 nM 4.34 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 35442672

Literature References

PubMed DOI Target Context # Activities
35442672 10.1021/acs.jmedchem.1c02198 RAW264.7 2

Data from ChEMBL 36 via Core Engine