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Compound Detail

CHEMBL365690

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COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c4ccco4)C[C@]2(O)C3(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365690
Phase Preclinical
Structure Type MOL
InChI Key ROYOJHSOFZOTMX-HTMZLJNNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

881.9
MW (Da)
2.94
ALogP
17
HBA
4
HBD
252.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H55NO17
MW 881.93
Aromatic Rings 2
Heavy Atoms 63
NP-Likeness 1.81

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
A549
CHEMBL392
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30.0 nM 7.52 inhibitory concentration against the growth of breast cancer MCF-7 cell line aft... 15501062
A549 IC50 = 60.0 nM 7.22 inhibitory concentration against the growth of Non-small-cell lung carcinoma A54... 15501062

Literature References

PubMed DOI Target Context # Activities
15501062 10.1016/j.bmcl.2004.09.025 A549 1
15501062 10.1016/j.bmcl.2004.09.025 MCF7 1

Data from ChEMBL 36 via Core Engine