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Compound Detail

CHEMBL5420337

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CC(C)(C)c1cc(CCc2cc(O)cc(O)c2)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420337
Phase Preclinical
Structure Type MOL
InChI Key HFENDLZESYVCRE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.5
MW (Da)
5.48
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.78
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30O2
MW 326.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.89 4.89 12950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 12950.0 nM 4.89 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 37852423

Literature References

PubMed DOI Target Context # Activities
37852423 10.1016/j.bmcl.2023.129527 RAW264.7 7
37852423 10.1016/j.bmcl.2023.129527 Transcription factor p65 1

Data from ChEMBL 36 via Core Engine