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Compound Detail

CHEMBL454779

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CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@H](OC(C)=O)C[C@]56O)[C@@]4(C=O)C[C@H]3O[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454779
Phase Preclinical
Structure Type MOL
InChI Key WDMVIHZXOHPIHJ-MCQWJBQLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

632.7
MW (Da)
2.11
ALogP
12
HBA
2
HBD
164.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H44O12
MW 632.70
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 3.27

Activity Summary

IC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.12 6.12 760.0 1
Raji
CHEMBL614628
 IC50 5.49 5.49 3210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 760.0 nM 6.12 Cytotoxicity against human HepG2 cells by MTT assay 19251412
Raji IC50 = 3210.0 nM 5.49 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