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Compound Detail

CHEMBL1911141

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C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1911141
Phase Preclinical
Structure Type MOL
InChI Key GTYUWNQOOLJZBM-FTQJZPFOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.21
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.64

Activity Summary

IC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.41 5.255 3940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3940.0 nM 5.41 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 21924800
RAW264.7 IC50 = 8000.0 nM 5.1 Antiinflammatory action in mouse RAW264.7 cells assessed as inhibition of LPS-in... 21894898

Literature References

PubMed DOI Target Context # Activities
21894898 10.1021/np200319x RAW264.7 2
21924800 10.1016/j.ejmech.2011.08.047 RAW264.7 2

Data from ChEMBL 36 via Core Engine