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Compound Detail

CHEMBL1221436

SUBVELLEROLACTONES E
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C[C@@H]1[C@@H]2C(=CC3=C(C(=O)O[C@H]3O)[C@@H]1O)CC(C)(C)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221436
Name SUBVELLEROLACTONES E
Phase Preclinical
Structure Type MOL
InChI Key JPUWZJIHLKKYKJ-DRKPELFLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
0.50
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.56
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 C15H20O5
MW 280.32
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.10

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.71 4.71 19600.0 1
HCT-15
CHEMBL612263
 IC50 4.54 4.54 28700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 19600.0 nM 4.71 Cytotoxicity against human A549 cells by SRB assay 20719504
HCT-15 IC50 = 28700.0 nM 4.54 Cytotoxicity against human HCT15 cells by SRB assay 20719504

Literature References

PubMed DOI Target Context # Activities
20719504 10.1016/j.bmcl.2010.07.119 A549 1
20719504 10.1016/j.bmcl.2010.07.119 SK-OV-3 1
20719504 10.1016/j.bmcl.2010.07.119 SK-MEL-2 1
20719504 10.1016/j.bmcl.2010.07.119 HCT-15 1

Data from ChEMBL 36 via Core Engine