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Compound Detail

CHEMBL476957

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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@H]7[C@H]8OC[C@@]7(CCC8(C)C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476957
Phase Preclinical
Structure Type MOL
InChI Key LKGUASHPWSCQSV-NYNSVNPGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

897.1
MW (Da)
2.77
ALogP
15
HBA
8
HBD
226.4
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H80O15
MW 897.15
Aromatic Rings 0
Heavy Atoms 63
NP-Likeness 2.44

Activity Summary

IC50 5 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.05 5.05 9000.0 1
PC-3
CHEMBL390
 IC50 4.89 4.89 13000.0 1
DLD-1
CHEMBL614285
 IC50 4.89 4.89 13000.0 1
A549
CHEMBL392
 IC50 4.85 4.85 14000.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 9000.0 nM 5.05 Cytotoxicity against human WS1 cells by resazurin reduction test 19285391
PC-3 IC50 = 13000.0 nM 4.89 Cytotoxicity against human PC3 cells by resazurin reduction test 19285391
DLD-1 IC50 = 13000.0 nM 4.89 Cytotoxicity against human DLD1 cells by resazurin reduction test 19285391
A549 IC50 = 14000.0 nM 4.85 Cytotoxicity against human A549 cells by resazurin reduction test 19285391
MCF7 IC50 = 15000.0 nM 4.82 Cytotoxicity against human MCF7 cells by resazurin reduction test 19285391

Literature References

PubMed DOI Target Context # Activities
19285391 10.1016/j.bmcl.2009.02.076 ADMET 2
19285391 10.1016/j.bmcl.2009.02.076 PC-3 1
19285391 10.1016/j.bmcl.2009.02.076 MCF7 1
19285391 10.1016/j.bmcl.2009.02.076 DLD-1 1
19285391 10.1016/j.bmcl.2009.02.076 A549 1

Data from ChEMBL 36 via Core Engine