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Compound Detail

CHEMBL4858826

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C[C@H]1[C@@H](OC(=O)CCCCC(=O)O[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 CHEMBL4858826
Phase Preclinical
Structure Type MOL
InChI Key WEIJEESQPDQEPG-SQKBCHEFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

678.8
MW (Da)
6.05
ALogP
12
HBA
0
HBD
126.4
PSA (Ų)
0.18
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H54O12
MW 678.82
Aromatic Rings 0
Heavy Atoms 48
NP-Likeness 1.73

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.14 5.14 7170.0 1
786-0
CHEMBL613102
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 7170.0 nM 5.14 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 34399390
786-0 IC50 = 7300.0 nM 5.14 Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... 34399390

Literature References

PubMed DOI Target Context # Activities
34399390 10.1016/j.ejmech.2021.113754 HeLa 1
34399390 10.1016/j.ejmech.2021.113754 PC-3 1
34399390 10.1016/j.ejmech.2021.113754 Jurkat 1
34399390 10.1016/j.ejmech.2021.113754 786-0 1
34399390 10.1016/j.ejmech.2021.113754 MCF7 1

Data from ChEMBL 36 via Core Engine