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Compound Detail

CHEMBL100231

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CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100231
Phase Preclinical
Structure Type MOL
InChI Key DKSQEJYZOQNOID-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 -0.27

Activity Summary

IC50 9 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.47 8.47 3.4 1
Estrogen receptor
CHEMBL206
 IC50 8.28 7.715 5.2 4
Estrogen receptor beta
CHEMBL242
 IC50 5.43 5.375 3687.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3.4 nM 8.47 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 5.2 nM 8.28 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 5.2 nM 8.28 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
Estrogen receptor IC50 = 71.0 nM 7.15 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 70.96 nM 7.15 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 3687.0 nM 5.43 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 3689.78 nM 5.43 Inhibition of binding to human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 4776.0 nM 5.32 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 4775.29 nM 5.32 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