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Compound Detail

CHEMBL467620

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

Basic Information

ChEMBL ID CHEMBL467620
Phase Preclinical
Structure Type MOL
InChI Key RTOGTHJTQOMSQZ-QMPIGLIWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
0.96
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
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 3.05

Activity Summary

IC50 3 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.92 5.92 1200.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 1200.0 nM 5.92 Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... 31181920
HCT-116 IC50 = 6000.0 nM 5.22 Cytotoxicity against human HCT116 cells by MTT assay 12713410
Unchecked IC50 = 38000.0 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
12713410 10.1021/np020593m HCT-116 1
31181920 10.1021/acs.jnatprod.8b00791 T-cell 1

Data from ChEMBL 36 via Core Engine