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Compound Detail

CHEMBL203874

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203874
Phase Preclinical
Structure Type MOL
InChI Key FMGFMSYAVIRKIH-OMBWZAKXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

856.0
MW (Da)
3.89
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H61NO15
MW 855.97
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.87

Activity Summary

IC50 2 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7S
CHEMBL614328
 IC50 9.29 9.29 0.5 1
MCF7R
CHEMBL614327
 IC50 8.1 8.1 7.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7S IC50 = 0.51 nM 9.29 Cytotoxicity against human mammary tumor cell line MCF7-S 16298526
MCF7R IC50 = 7.9 nM 8.1 Cytotoxicity against human mammary tumor cell line MCF7-R 16298526

Literature References

PubMed DOI Target Context # Activities
16298526 10.1016/j.bmcl.2005.10.089 MCF7S 1
16298526 10.1016/j.bmcl.2005.10.089 MCF7R 1

Data from ChEMBL 36 via Core Engine