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

CHEMBL2403360

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
CCc1cc(C(CC)(CC)c2ccc(O)c(CC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403360
Phase Preclinical
Structure Type MOL
InChI Key LBBSDRXAUYZVHL-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.33
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.76
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 C21H28O2
MW 312.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.04

Activity Summary

IC50 4 meas. best 6.64
EC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 6.64 6.6067 230.0 3
Estrogen receptor
CHEMBL206
 EC50 6.14 6.14 729.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 230.0 nM 6.64 Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estra... 23768907
Estrogen receptor IC50 = 232.0 nM 6.63 Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 ... 30940565
Estrogen receptor IC50 = 280.0 nM 6.55 Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET a... 30940565
Estrogen receptor EC50 = 729.0 nM 6.14 Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unkn... 30940565
Estrogen receptor beta IC50 = 1300.0 nM 5.89 Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estrad... 23768907

Literature References

PubMed DOI Target Context # Activities
30940565 10.1016/j.bmc.2019.03.042 Estrogen receptor 5
23768907 10.1016/j.bmcl.2013.05.067 Estrogen receptor beta 2
23768907 10.1016/j.bmcl.2013.05.067 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine