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Compound Detail

CHEMBL431698

RALOXIFENE CORE
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Oc1ccc(-c2cc3ccc(O)cc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431698
Name RALOXIFENE CORE
Phase Preclinical
Structure Type MOL
InChI Key MDGWZLQPNOETLH-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.98
ALogP
3
HBA
2
HBD
40.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H10O2S
MW 242.30
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.28

Activity Summary

EC50 7 meas. best 8.0
Ki 2 meas. best 8.64
IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 Ki 8.64 8.64 2.3 1
Estrogen receptor
CHEMBL206
 Ki 8.39 8.39 4.1 1
Estrogen receptor beta
CHEMBL242
 EC50 8.0 7.57 10.0 3
Estrogen receptor
CHEMBL206
 EC50 7.3 6.2125 50.0 4
Unchecked
CHEMBL612545
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta Ki = 2.3 nM 8.64 Binding affinity to ERbeta (unknown origin) 26795112
Estrogen receptor Ki = 4.1 nM 8.39 Binding affinity to ERalpha (unknown origin) 26795112
Estrogen receptor beta EC50 = 10.0 nM 8.0 Agonist activity in transcriptional activation assay in SH-SY5Y neuroblastoma ce... 11906280
Estrogen receptor beta EC50 = 17.0 nM 7.77 Activation of estrogen response element in HeLa cells stably transfected with hu... 11906280
Estrogen receptor EC50 = 50.0 nM 7.3 Activation of estrogen response element in HeLa cells stably transfected with hu... 11906280
Estrogen receptor beta EC50 = 114.0 nM 6.94 Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen recept... 11906280
Unchecked IC50 = 340.0 nM 6.47 Inhibition of estrogen receptor (unknown origin) -
Estrogen receptor EC50 = 1410.0 nM 5.85 Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen recept... 11906280
Estrogen receptor EC50 = 1400.0 nM 5.85 Activity against estrogen receptor alpha 18457385
Estrogen receptor EC50 = 1400.0 nM 5.85 Activity against estrogen receptor alpha 18457385

Literature References

PubMed DOI Target Context # Activities
26795112 10.1016/j.bmc.2015.12.045 Unchecked 9
11906280 10.1021/jm015577l Estrogen receptor beta 3
11906280 10.1021/jm015577l Estrogen receptor 2
18457385 10.1021/jm8000373 Estrogen receptor 2
- 10.1039/C0MD00020E Unchecked 1
26795112 10.1016/j.bmc.2015.12.045 Estrogen receptor 1
26795112 10.1016/j.bmc.2015.12.045 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine