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Compound Detail

CHEMBL210699

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Oc1ccc2c(c1)OC(c1ccc(OCCN3CCOCC3)cc1)C1=C2COc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210699
Phase Preclinical
Structure Type MOL
InChI Key HHZVWPWCVTUAFM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
4.25
ALogP
7
HBA
2
HBD
80.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO6
MW 473.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 IC50 6.39 6.12 410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 410.0 nM 6.39 Inhibition of estrogen receptor in Ishikawa cells 16722623
Estrogen receptor IC50 = 1400.0 nM 5.85 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