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Compound Detail

CHEMBL4213674

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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=C[C@@H](O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213674
Phase Preclinical
Structure Type MOL
InChI Key YCGBUPXEBUFYFV-QESLFJNGSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.14
ALogP
6
HBA
3
HBD
99.5
PSA (Ų)
0.33
QED
0
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 C28H40O6
MW 472.62
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.36

Activity Summary

IC50 7 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.22 5.185 6000.0 2
MCF7
CHEMBL387
 IC50 5.12 4.95 7500.0 2
HeLa
CHEMBL399
 IC50 4.8 4.78 15800.0 2
A549
CHEMBL392
 IC50 4.76 4.76 17300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 6000.0 nM 5.22 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
Vero IC50 = 7100.0 nM 5.15 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 15800.0 nM 4.8 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 16800.0 nM 4.78 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 17500.0 nM 4.76 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 17300.0 nM 4.76 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 HeLa 3
28923386 10.1016/j.ejmech.2017.09.004 A549 3
28923386 10.1016/j.ejmech.2017.09.004 MCF7 3
28923386 10.1016/j.ejmech.2017.09.004 Vero 2

Data from ChEMBL 36 via Core Engine