Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL77609

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC1Oc2cc(O)cc(C)c2N=C1c1ccc(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77609
Phase Preclinical
Structure Type MOL
InChI Key JISYSMSPJFEHHM-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.2
MW (Da)
4.46
ALogP
4
HBA
2
HBD
62.0
PSA (Ų)
0.83
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 C17H16BrNO3
MW 362.22
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.47

Activity Summary

EC50 2 meas. best 8.1
IC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 8.1 8.1 8.0 1
Estrogen receptor beta
CHEMBL242
 IC50 7.05 7.05 90.0 1
Estrogen receptor
CHEMBL206
 EC50 6.77 6.77 170.0 1
Estrogen receptor
CHEMBL206
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 8.0 nM 8.1 Ability to activate estrogen receptor 2-mediated transcription. 15081034
Estrogen receptor beta IC50 = 90.0 nM 7.05 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 = 180.0 nM 6.75 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