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Compound Detail

CHEMBL77466

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CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77466
Phase Preclinical
Structure Type MOL
InChI Key LHDKIFNIDVFSRF-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.2
MW (Da)
3.86
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.76
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 C16H14BrNO4
MW 364.20
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.51

Activity Summary

EC50 2 meas. best 6.75
IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 6.75 6.75 180.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.96 5.96 1100.0 1
Estrogen receptor
CHEMBL206
 EC50 5.7 5.7 2000.0 1
Estrogen receptor
CHEMBL206
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 180.0 nM 6.75 Ability to activate estrogen receptor 2-mediated transcription. 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 EC50 = 2000.0 nM 5.7 Ability to activate estrogen receptor 1-mediated transcription. 15081034
Estrogen receptor IC50 = 5300.0 nM 5.28 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