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Compound Detail

CHEMBL5286627

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C[C@H]1[C@H](CCS(=O)(=O)CC[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286627
Phase Preclinical
Structure Type MOL
InChI Key JSQFVBNTUYNWJV-SWTDCUNCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

654.9
MW (Da)
5.68
ALogP
10
HBA
0
HBD
108.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H54O10S
MW 654.86
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 1.46

Activity Summary

IC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.6 7.6 25.0 1
MCF7
CHEMBL387
 IC50 7.6 7.6 25.0 1
EL4
CHEMBL614293
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25.0 nM 7.6 Anticancer activity against human MCF7 cells 31945642
EL4 IC50 = 25.0 nM 7.6 Antiproliferative activity against mouse EL4 cells 31945642
HT-29 IC50 = 25.0 nM 7.6 Antiproliferative activity against human HT-29 cells 31945642

Literature References

PubMed DOI Target Context # Activities
31945642 10.1016/j.ejmech.2020.112044 MCF7 1
31945642 10.1016/j.ejmech.2020.112044 EL4 1
31945642 10.1016/j.ejmech.2020.112044 HT-29 1

Data from ChEMBL 36 via Core Engine