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Compound Detail

CHEMBL5201647

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COc1ccc2oc(-c3ccc(OC)c(OC)c3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201647
Phase Preclinical
Structure Type MOL
InChI Key QYDMYMLHNGOWLE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.49
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O5
MW 312.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.89 5.89 1300.0 1
THP-1
CHEMBL614245
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 1300.0 nM 5.89 Anti-inflammatory activity in LPS-stimulated mouse B16-F10 cells assessed as red... 37683361
THP-1 IC50 = 2400.0 nM 5.62 Anti-inflammatory activity in LPS-stimulated human THP-1 cells assessed as reduc... 37683361

Literature References

PubMed DOI Target Context # Activities
35576701 10.1016/j.ejmech.2022.114332 Cytochrome P450 2
35576701 10.1016/j.ejmech.2022.114332 Unchecked 1
37683361 10.1016/j.ejmech.2023.115791 THP-1 1
37683361 10.1016/j.ejmech.2023.115791 B16-F10 1

Data from ChEMBL 36 via Core Engine