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Compound Detail

CHEMBL204644

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(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 CHEMBL204644
Phase Preclinical
Structure Type MOL
InChI Key MXWOSKYQGCYTDP-OYEWMILSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

857.0
MW (Da)
3.56
ALogP
15
HBA
4
HBD
233.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H60N2O15
MW 856.96
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.89

Activity Summary

IC50 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7S
CHEMBL614328
 IC50 9.89 9.89 0.1 1
MCF7R
CHEMBL614327
 IC50 8.13 8.13 7.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7S IC50 = 0.13 nM 9.89 Cytotoxicity against human mammary tumor cell line MCF7-S 16298526
MCF7R IC50 = 7.4 nM 8.13 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