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Compound Detail

CHEMBL4293810

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OCC1CCCC(c2ccc(O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293810
Phase Preclinical
Structure Type MOL
InChI Key TYZPZHWTUNATHL-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
3.05
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.75
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 C14H20O2
MW 220.31
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.45

Activity Summary

EC50 4 meas. best 7.48
IC50 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 7.48 7.38 33.0 2
Estrogen receptor
CHEMBL206
 EC50 7.0 5.99 99.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.57 5.57 2700.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.48 4.48 33000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 33.0 nM 7.48 Agonist activity at full length ERbeta (unknown origin) after 24 hrs by cell bas... 30144697
Estrogen receptor beta EC50 = 53.0 nM 7.28 Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERbeta (unknown ... 30144697
Estrogen receptor EC50 = 99.0 nM 7.0 Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERalpha (unknown... 30144697
Cytochrome P450 2C9 IC50 = 2700.0 nM 5.57 Inhibition of CYP2C9 (unknown origin) using luciferin-H as substrate preincubate... 30144697
Estrogen receptor EC50 = 10500.0 nM 4.98 Agonist activity at full length ERalpha (unknown origin) after 24 hrs by ERE-dri... 30144697
Cytochrome P450 3A4 IC50 = 33000.0 nM 4.48 Inhibition of CYP3A4 (unknown origin) using luciferin-IPA as substrate preincuba... 30144697
Cytochrome P450 2D6 IC50 = 73000.0 nM 4.14 Inhibition of CYP2D6 (unknown origin) using luciferin-ME EGE as substrate preinc... 30144697

Literature References

PubMed DOI Target Context # Activities
30144697 10.1016/j.ejmech.2018.08.006 Estrogen receptor beta 3
30144697 10.1016/j.ejmech.2018.08.006 Estrogen receptor 3
30144697 10.1016/j.ejmech.2018.08.006 Histamine H2 receptor 2
30144697 10.1016/j.ejmech.2018.08.006 Unchecked 2
30144697 10.1016/j.ejmech.2018.08.006 Sigma non-opioid intracellular receptor 1 1
30144697 10.1016/j.ejmech.2018.08.006 5-hydroxytryptamine receptor 1A 1
30144697 10.1016/j.ejmech.2018.08.006 5-hydroxytryptamine receptor 6 1
30144697 10.1016/j.ejmech.2018.08.006 5-hydroxytryptamine receptor 7 1
30144697 10.1016/j.ejmech.2018.08.006 Alpha-1A adrenergic receptor 1
30144697 10.1016/j.ejmech.2018.08.006 Alpha-1B adrenergic receptor 1
30144697 10.1016/j.ejmech.2018.08.006 Alpha-1D adrenergic receptor 1
30144697 10.1016/j.ejmech.2018.08.006 Beta-1 adrenergic receptor 1
30144697 10.1016/j.ejmech.2018.08.006 Beta-3 adrenergic receptor 1
30144697 10.1016/j.ejmech.2018.08.006 MCF7 1
30144697 10.1016/j.ejmech.2018.08.006 Sigma intracellular receptor 2 1
30144697 10.1016/j.ejmech.2018.08.006 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30144697 10.1016/j.ejmech.2018.08.006 Cytochrome P450 2D6 1
30144697 10.1016/j.ejmech.2018.08.006 Cytochrome P450 3A4 1
30144697 10.1016/j.ejmech.2018.08.006 Cytochrome P450 2C9 1
30144697 10.1016/j.ejmech.2018.08.006 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine