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Compound Detail

CHEMBL1223949

5-DESOXYLACTAROLIDE B
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CC1(C)C[C@@H]2[C@H]([C@H]1O)[C@@](C)(O)CC1=C(C(=O)OC1)[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1223949
Name 5-DESOXYLACTAROLIDE B
Phase Preclinical
Structure Type MOL
InChI Key CTTYDJGTGLXWOB-GCJOFGIHSA-N
2
Targets
2
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)
0.56
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 C15H22O5
MW 282.34
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.14

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.75 4.75 17900.0 1
HCT-15
CHEMBL612263
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 17900.0 nM 4.75 Cytotoxicity against human A549 cells by SRB assay 20719504
HCT-15 IC50 = 29300.0 nM 4.53 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