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Compound Detail

CHEMBL77930

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CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77930
Phase Preclinical
Structure Type MOL
InChI Key FWXCUAOXNVYRPG-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.10
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO4
MW 285.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.51

Activity Summary

EC50 2 meas. best 7.58
IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 7.58 7.58 26.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.92 6.92 120.0 1
Estrogen receptor
CHEMBL206
 EC50 6.77 6.77 170.0 1
Estrogen receptor
CHEMBL206
 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 beta EC50 = 26.0 nM 7.58 Ability to activate estrogen receptor 2-mediated transcription. 15081034
Estrogen receptor beta IC50 = 120.0 nM 6.92 Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displac... 15081034
Estrogen receptor EC50 = 170.0 nM 6.77 Ability to activate estrogen receptor 1-mediated transcription. 15081034
Estrogen receptor IC50 = 1200.0 nM 5.92 Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displa... 15081034

Literature References

PubMed DOI Target Context # Activities
15081034 10.1016/j.bmcl.2004.01.099 Estrogen receptor 3
15081034 10.1016/j.bmcl.2004.01.099 Estrogen receptor beta 2

Data from ChEMBL 36 via Core Engine