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

CHEMBL319678

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
CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319678
Phase Preclinical
Structure Type MOL
InChI Key NOEDKQODZYGAAO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
5.85
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.50
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 C28H31ClN2O2
MW 463.02
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.54 7.86 2.9 4
MCF7
CHEMBL387
 IC50 8.15 8.15 7.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.97 6.77 105.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 2.9 nM 8.54 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 2.897 nM 8.54 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 7.0 nM 8.15 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 66.0 nM 7.18 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 66.07 nM 7.18 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 106.0 nM 6.97 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 105.93 nM 6.97 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 272.0 nM 6.57 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 272.27 nM 6.57 Inhibition of binding to human estrogen receptor beta 15686893

Literature References

PubMed DOI Target Context # Activities
15686893 10.1016/j.bmcl.2004.12.048 Estrogen receptor 4
12825935 10.1021/jm030086h MCF7 3
12825935 10.1021/jm030086h Estrogen receptor 2
12825935 10.1021/jm030086h Estrogen receptor beta 2
15686893 10.1016/j.bmcl.2004.12.048 Estrogen receptor beta 2

Data from ChEMBL 36 via Core Engine