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Compound Detail

CHEMBL210648

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CN(C)CCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210648
Phase Preclinical
Structure Type MOL
InChI Key CYKBAWAWMFACGN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.48
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.62
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 C26H25NO5
MW 431.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.35

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 IC50 6.75 6.705 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 180.0 nM 6.75 Inhibition of estrogen receptor in Ishikawa cells 16722623
Estrogen receptor IC50 = 220.0 nM 6.66 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