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Compound Detail

CHEMBL264862

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CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264862
Phase Preclinical
Structure Type MOL
InChI Key LIEZHLXUCGSNOU-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.71
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.74
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 C15H13NO4
MW 271.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.48

Activity Summary

EC50 6 meas. best 7.33
IC50 6 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 7.33 7.2533 47.0 3
Estrogen receptor
CHEMBL206
 EC50 6.85 6.7367 140.0 3
Estrogen receptor beta
CHEMBL242
 IC50 6.62 6.3633 240.0 3
Estrogen receptor
CHEMBL206
 IC50 5.55 5.43 2800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 47.0 nM 7.33 Ability to activate estrogen receptor 2-mediated transcription. 15081034
Estrogen receptor beta EC50 = 50.0 nM 7.3 Ability to activate estrogen receptor 2-mediated transcription. 15081034
Estrogen receptor beta EC50 = 74.0 nM 7.13 Ability to activate estrogen receptor 2-mediated transcription. 15081034
Estrogen receptor EC50 = 140.0 nM 6.85 Ability to activate estrogen receptor 1-mediated transcription. 15081034
Estrogen receptor EC50 = 150.0 nM 6.82 Ability to activate estrogen receptor 1-mediated transcription. 15081034
Estrogen receptor beta IC50 = 240.0 nM 6.62 Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displac... 15081034
Estrogen receptor EC50 = 290.0 nM 6.54 Ability to activate estrogen receptor 1-mediated transcription. 15081034
Estrogen receptor beta IC50 = 310.0 nM 6.51 Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displac... 15081034
Estrogen receptor beta IC50 = 1100.0 nM 5.96 Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displac... 15081034
Estrogen receptor IC50 = 2800.0 nM 5.55 Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displa... 15081034
Estrogen receptor IC50 = 2900.0 nM 5.54 Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displa... 15081034
Estrogen receptor IC50 = 6300.0 nM 5.2 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 9
15081034 10.1016/j.bmcl.2004.01.099 Estrogen receptor beta 6

Data from ChEMBL 36 via Core Engine