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Compound Detail

CHEMBL25580

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O=C1c2ccccc2C(=O)C12C(c1cccc(O)c1)=Cc1cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25580
Phase Preclinical
Structure Type MOL
InChI Key JKZZLUQCUCEIFL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.97
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14O4
MW 354.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.79

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 6.48 6.48 329.0 1
Estrogen receptor
CHEMBL206
 IC50 6.44 6.44 366.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 329.0 nM 6.48 Binding affinity for estrogen receptor beta 14980690
Estrogen receptor IC50 = 366.0 nM 6.44 Binding affinity for estrogen receptor alpha 14980690

Literature References

PubMed DOI Target Context # Activities
14980690 10.1016/j.bmcl.2003.12.058 Estrogen receptor 1
14980690 10.1016/j.bmcl.2003.12.058 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine