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Compound Detail

CHEMBL2208387

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CO[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2208387
Phase Preclinical
Structure Type MOL
InChI Key NRDMATSOBGRQDO-IAGOWNOFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.15
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18O5
MW 302.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.81

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.48 4.48 33400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 33400.0 nM 4.48 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23234407

Literature References

PubMed DOI Target Context # Activities
23234407 10.1021/np3003673 RAW264.7 4
23234407 10.1021/np3003673 No relevant target 1

Data from ChEMBL 36 via Core Engine