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Compound Detail

CHEMBL323119

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CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323119
Phase Preclinical
Structure Type MOL
InChI Key LRBZQKOFLDXLHL-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.26
ALogP
5
HBA
1
HBD
39.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37N3O2
MW 471.65
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.44

Activity Summary

IC50 9 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.72 7.375 19.0 4
MCF7
CHEMBL387
 IC50 7.5 7.5 32.0 1
Estrogen receptor beta
CHEMBL242
 IC50 5.66 5.595 2202.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 19.0 nM 7.72 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 19.01 nM 7.72 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 32.0 nM 7.5 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 94.0 nM 7.03 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 93.97 nM 7.03 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 2205.0 nM 5.66 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 2202.93 nM 5.66 Inhibition of binding to human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 2974.0 nM 5.53 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 2971.67 nM 5.53 Inhibition of transcriptional activation by 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