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Compound Detail

CHEMBL328810

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CC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328810
Phase Preclinical
Structure Type MOL
InChI Key JIJPAWIWJLCFNW-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.97
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 C30H36N2O2
MW 456.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.25

Activity Summary

IC50 9 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.82 8.035 1.5 4
MCF7
CHEMBL387
 IC50 8.22 8.22 6.0 1
Estrogen receptor beta
CHEMBL242
 IC50 7.1 6.9 80.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.5 nM 8.82 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 1.5 nM 8.82 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 6.0 nM 8.22 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 56.0 nM 7.25 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 55.98 nM 7.25 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 80.0 nM 7.1 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 79.98 nM 7.1 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 200.0 nM 6.7 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 199.99 nM 6.7 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