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Compound Detail

CHEMBL100595

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CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100595
Phase Preclinical
Structure Type MOL
InChI Key FZFDZCOFXXVCFT-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
6.71
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.40
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 C32H40N2O2
MW 484.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.31

Activity Summary

IC50 9 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.79 7.565 16.1 4
MCF7
CHEMBL387
 IC50 7.57 7.57 27.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.31 6.135 492.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 16.1 nM 7.79 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 16.11 nM 7.79 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 27.0 nM 7.57 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 46.0 nM 7.34 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 46.03 nM 7.34 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 492.0 nM 6.31 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 492.04 nM 6.31 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 1105.0 nM 5.96 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 1104.08 nM 5.96 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