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Compound Detail

CHEMBL2047418

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

Basic Information

ChEMBL ID CHEMBL2047418
Phase Preclinical
Structure Type MOL
InChI Key XCXYVTYOGSYQQL-ZKIGBFCOSA-N
6
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

584.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H52O6Si
MW 584.87

Activity Summary

IC50 18 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ARPE-19
CHEMBL4296399
 IC50 7.91 7.91 12.4 1
A2780
CHEMBL614004
 IC50 7.32 7.32 47.5 1
MCF7
CHEMBL387
 IC50 6.16 6.1 700.0 4
Vero
CHEMBL391
 IC50 6.16 6.1175 700.0 4
HeLa
CHEMBL399
 IC50 6.05 5.9025 900.0 4
A549
CHEMBL392
 IC50 5.82 5.715 1500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ARPE-19 IC50 = 12.4 nM 7.91 Cytotoxicity against human ARPE19 cells measured after 96 hrs by MTT assay 31008605
A2780 IC50 = 47.5 nM 7.32 Antiproliferative activity against cisplatin-sensitive human A2780 cells measure... 31008605
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
Vero IC50 = 700.0 nM 6.16 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 700.0 nM 6.16 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
Vero IC50 = 800.0 nM 6.1 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
Vero IC50 = 900.0 nM 6.05 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
HeLa IC50 = 900.0 nM 6.05 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 900.0 nM 6.05 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
HeLa IC50 = 1000.0 nM 6.0 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 1200.0 nM 5.92 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001
A549 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 3100.0 nM 5.51 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 4000.0 nM 5.4 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
22705001 10.1016/j.ejmech.2012.05.032 HeLa 13
22705001 10.1016/j.ejmech.2012.05.032 Caspase-3 4
31008605 10.1021/acs.jmedchem.9b00146 A2780 4
22705001 10.1016/j.ejmech.2012.05.032 Vero 3
31008605 10.1021/acs.jmedchem.9b00146 Unchecked 3
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2
31008605 10.1021/acs.jmedchem.9b00146 ARPE-19 1

Data from ChEMBL 36 via Core Engine