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Compound Detail

CHEMBL98470

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CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98470
Phase Preclinical
Structure Type MOL
InChI Key LNBPRSYIRUMTPD-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
6.32
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.44
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 C31H38N2O2
MW 470.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.27

Activity Summary

IC50 9 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.59 7.975 2.6 4
MCF7
CHEMBL387
 IC50 8.49 8.49 3.2 1
Estrogen receptor beta
CHEMBL242
 IC50 5.71 5.505 1972.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 2.6 nM 8.59 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 2.6 nM 8.59 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 3.2 nM 8.49 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 44.0 nM 7.36 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 43.95 nM 7.36 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 1974.0 nM 5.71 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 1972.42 nM 5.71 Inhibition of binding to human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 4974.0 nM 5.3 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 4977.37 nM 5.3 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