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Compound Detail

CHEMBL1223947

SUBVELLEROLACTONES B
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C[C@H]1CC2=C(COC2=O)C[C@@H]2[C@@H](O)[C@](C)(CO)C[C@@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1223947
Name SUBVELLEROLACTONES B
Phase Preclinical
Structure Type MOL
InChI Key CQMXFVJAWAOELQ-KDPPZMAJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
0.38
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O5
MW 282.34
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.32

Activity Summary

IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 4.85 4.85 14200.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.74 4.74 18300.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 14200.0 nM 4.85 Cytotoxicity against human HCT15 cells by SRB assay 20719504
SK-MEL-2 IC50 = 18300.0 nM 4.74 Cytotoxicity against human SK-MEL-2 cells by SRB assay 20719504
A549 IC50 = 26500.0 nM 4.58 Cytotoxicity against human A549 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