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Compound Detail

CHEMBL100617

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CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100617
Phase Preclinical
Structure Type MOL
InChI Key UWLIBOKLGCNWFW-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
5.29
ALogP
5
HBA
2
HBD
56.2
PSA (Ų)
0.53
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 C29H34N2O3
MW 458.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.20

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.15 8.31 0.7 4
MCF7
CHEMBL387
 IC50 8.7 8.7 2.0 1
Estrogen receptor beta
CHEMBL242
 IC50 7.33 6.925 47.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.7 nM 9.15 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 0.6998 nM 9.15 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 2.0 nM 8.7 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 34.0 nM 7.47 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 33.96 nM 7.47 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 47.0 nM 7.33 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 46.99 nM 7.33 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 304.0 nM 6.52 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 304.09 nM 6.52 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