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Compound Detail

CHEMBL271164

ARTECANIN
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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 CHEMBL271164
Name ARTECANIN
Phase Preclinical
Structure Type MOL
InChI Key KXLUWEYBZBGJRZ-POEOZHCLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
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 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.57 5.57 2700.0 1
HCT-116
CHEMBL394
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 2700.0 nM 5.57 Immunosuppressant activity in human T lymphocytes assessed as inhibition of anti... 31181920
HCT-116 IC50 = 14000.0 nM 4.85 Cytotoxicity against human HCT116 cells by MTT assay 12713410

Literature References

PubMed DOI Target Context # Activities
36351173 10.1021/acs.jnatprod.2c00471 Unchecked 2
18271521 10.1021/jm701318x Platelet 1
1431933 10.1021/np50086a003 NON-PROTEIN TARGET 1
12713410 10.1021/np020593m HCT-116 1
31181920 10.1021/acs.jnatprod.8b00791 T-cell 1

Data from ChEMBL 36 via Core Engine