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Compound Detail

CHEMBL2047409

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CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047409
Phase Preclinical
Structure Type MOL
InChI Key HCNOKOYJNBADCL-HQQKMCBUSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

530.7
MW (Da)
3.12
ALogP
8
HBA
2
HBD
122.7
PSA (Ų)
0.42
QED
1
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 C30H42O8
MW 530.66
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.30

Activity Summary

IC50 8 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.31 5.19 4900.0 2
MCF7
CHEMBL387
 IC50 5.15 5.095 7100.0 2
HeLa
CHEMBL399
 IC50 5.08 5.065 8300.0 2
A549
CHEMBL392
 IC50 4.74 4.705 18400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 4900.0 nM 5.31 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
MCF7 IC50 = 7100.0 nM 5.15 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
HeLa IC50 = 8300.0 nM 5.08 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
Vero IC50 = 8600.0 nM 5.07 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
HeLa IC50 = 8900.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
MCF7 IC50 = 9200.0 nM 5.04 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 18400.0 nM 4.74 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 21300.0 nM 4.67 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001

Literature References

PubMed DOI Target Context # Activities
22705001 10.1016/j.ejmech.2012.05.032 Vero 3
22705001 10.1016/j.ejmech.2012.05.032 HeLa 2
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2

Data from ChEMBL 36 via Core Engine