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Compound Detail

CHEMBL448662

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CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](C)C[C@H](O)[C@]6(O)O[C@@H]5C[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448662
Phase Preclinical
Structure Type MOL
InChI Key BMPDNBQADRWROC-MVELXVHSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

590.7
MW (Da)
1.54
ALogP
11
HBA
3
HBD
158.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H42O11
MW 590.67
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 3.51

Activity Summary

IC50 2 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.87 5.87 1340.0 1
Raji
CHEMBL614628
 IC50 5.45 5.45 3540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1340.0 nM 5.87 Cytotoxicity against human HepG2 cells by MTT assay 19251412
Raji IC50 = 3540.0 nM 5.45 Cytotoxicity against human Raji cells by MTT assay 19251412

Literature References

PubMed DOI Target Context # Activities
19251412 10.1016/j.bmcl.2009.02.045 HepG2 1
19251412 10.1016/j.bmcl.2009.02.045 Raji 1
16252914 10.1021/np0501740 A549 1
16252914 10.1021/np0501740 MDA-MB-231 1
16252914 10.1021/np0501740 MCF7 1
16252914 10.1021/np0501740 HepG2 1

Data from ChEMBL 36 via Core Engine