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

CHEMBL327320

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
Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327320
Phase Preclinical
Structure Type MOL
InChI Key CABPHYRAHPMSMC-IZZNHLLZSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.54
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO4S
MW 449.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.13

Activity Summary

IC50 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.22 9.22 0.6 1
Estrogen receptor
CHEMBL206
 IC50 9.05 8.94 0.9 3
Estrogen receptor beta
CHEMBL242
 IC50 7.43 7.4167 37.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.6 nM 9.22 Inhibition of MCF-7 cancer cell proliferation; Average of 5 measurements 15203156
Estrogen receptor IC50 = 0.9 nM 9.05 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor a... 15125925
Estrogen receptor IC50 = 1.0 nM 9.0 Binding affinity for human estrogen receptor alpha 15203156
Estrogen receptor IC50 = 1.7 nM 8.77 Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... 15125925
Estrogen receptor beta IC50 = 37.0 nM 7.43 Displacement of [3H]17-beta-estradiol from full length human estrogen receptor b... 15125925
Estrogen receptor beta IC50 = 38.0 nM 7.42 Binding affinity for human estrogen receptor beta 15203156
Estrogen receptor beta IC50 = 40.1 nM 7.4 Potency in cellular transactivation assay utilizing HEK293 cells stably co-trans... 15125925

Literature References

PubMed DOI Target Context # Activities
15125925 10.1016/j.bmcl.2004.03.074 Estrogen receptor 4
15203156 10.1016/j.bmcl.2004.04.101 Estrogen receptor 2
15125925 10.1016/j.bmcl.2004.03.074 Estrogen receptor beta 2
15203156 10.1016/j.bmcl.2004.04.101 Estrogen receptor beta 1
15203156 10.1016/j.bmcl.2004.04.101 MCF7 1

Data from ChEMBL 36 via Core Engine