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Compound Detail

CHEMBL4518431

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C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518431
Phase Preclinical
Structure Type MOL
InChI Key IJNUSISHBLGZMG-JMZZHWKLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
1.91
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H20O5
MW 304.34
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 3.60

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 1900.0 nM 5.72 Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... 31181920
Unchecked IC50 = 25900.0 nM 4.59 Inhibition of PI3K/AKT signalling pathway in human MM121224 cells stably express... 36351173

Literature References

PubMed DOI Target Context # Activities
31181920 10.1021/acs.jnatprod.8b00791 T-cell 2
36351173 10.1021/acs.jnatprod.2c00471 Unchecked 2

Data from ChEMBL 36 via Core Engine