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Compound Detail

CHEMBL3600408

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C=C(C)C(CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600408
Phase Preclinical
Structure Type MOL
InChI Key VRMRECOMNBQHJO-HHPDBAQJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.90
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H30O5
MW 422.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.0 5.0 10100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 10100.0 nM 5.0 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 26073007

Literature References

PubMed DOI Target Context # Activities
26073007 10.1016/j.bmcl.2015.05.062 RAW264.7 2

Data from ChEMBL 36 via Core Engine