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Compound Detail

CHEMBL206680

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Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206680
Phase Preclinical
Structure Type MOL
InChI Key RUBOTKLNTUTKNL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
5.79
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31NO5
MW 485.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.14

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 IC50 7.89 7.035 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 13.0 nM 7.89 Inhibition of estrogen receptor in Ishikawa cells 16722623
Estrogen receptor IC50 = 660.0 nM 6.18 Inhibition of estrogen receptor in MCF7 cells 16722623

Literature References

PubMed DOI Target Context # Activities
16722623 10.1021/jm060353u Estrogen receptor 5
16722623 10.1021/jm060353u Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine