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Compound Detail

CHEMBL30769

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C[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30769
Phase Preclinical
Structure Type MOL
InChI Key FZKDJYFVKDANEB-CMJOXMDJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.92
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.80
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 C23H27NO5
MW 397.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.80

Activity Summary

IC50 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 6.26 6.26 551.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 551.0 nM 6.26 Binding affinity against human estrogen receptor alpha in competitive binding as... 15006374
Estrogen receptor beta IC50 = 1200.0 nM 5.92 Binding affinity against human estrogen receptor beta (ER beta) in competitive b... 15006374

Literature References

PubMed DOI Target Context # Activities
15006374 10.1016/j.bmcl.2004.01.031 Estrogen receptor 3
15006374 10.1016/j.bmcl.2004.01.031 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine