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Compound Detail

CHEMBL467832

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C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467832
Phase Preclinical
Structure Type MOL
InChI Key KXLUWEYBZBGJRZ-SSISGLGMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
0.55
ALogP
5
HBA
1
HBD
71.6
PSA (Ų)
0.40
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 C15H18O5
MW 278.30
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 3.69

Activity Summary

IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.43 5.43 3700.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 3700.0 nM 5.43 Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... 31181920
Unchecked IC50 = 38400.0 nM 4.42 Inhibition of PI3K/AKT signalling pathway in human MM121224 cells stably express... 36351173

Literature References

PubMed DOI Target Context # Activities
36351173 10.1021/acs.jnatprod.2c00471 Unchecked 2
31181920 10.1021/acs.jnatprod.8b00791 T-cell 1

Data from ChEMBL 36 via Core Engine