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Compound Detail

CHEMBL4452921

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C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)[C@@]3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(C)=O)[C@H]43)[C@](C)(O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452921
Phase Preclinical
Structure Type MOL
InChI Key QRRHSLGZWSABSR-LATNOTPNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
3.54
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.23
QED
1
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 C32H36O8
MW 548.63
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.34

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.5 5.5 3200.0 1
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 3200.0 nM 5.5 Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... 31181920
Unchecked IC50 = 14700.0 nM 4.83 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