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Compound Detail

CHEMBL362623

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Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362623
Phase Preclinical
Structure Type MOL
InChI Key ZDTBDVCOJQNUOM-IZZNHLLZSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.54
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.52
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 C26H27NO4S
MW 449.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.12

Activity Summary

IC50 10 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.59 8.59 2.6 3
Estrogen receptor
CHEMBL2093866
 IC50 8.48 8.48 3.3 1
MCF7
CHEMBL387
 IC50 8.48 8.48 3.3 2
Estrogen receptor beta
CHEMBL242
 IC50 7.19 7.19 64.0 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 Inhibition of bindign to recombinant human estrogen receptor alpha 15582421
Estrogen receptor IC50 = 2.6 nM 8.59 Binding potency for human ER alpha 15225686
Estrogen receptor IC50 = 2.6 nM 8.59 Inhibition of binding to recombinant human ERalpha by scintillation proximity as... 16203138
Estrogen receptor IC50 = 3.3 nM 8.48 In vitro inhibition of estradiol-stimulated MCF-7 breast cancer cell proliferati... 15582421
MCF7 IC50 = 3.3 nM 8.48 In vitro antagonistic activity against MCF-7 cells was tested using proliferatio... 15225686
MCF7 IC50 = 3.3 nM 8.48 Antiproliferative activity against human breast cancer MCF7 cell line in presenc... 16203138
Estrogen receptor beta IC50 = 64.0 nM 7.19 Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for ... 15993065
Estrogen receptor beta IC50 = 64.0 nM 7.19 Inhibition of binding to recombinant human estrogen receptor beta 15582421
Estrogen receptor beta IC50 = 64.0 nM 7.19 Binding potency for human ER beta 15225686
Estrogen receptor beta IC50 = 64.0 nM 7.19 Inhibition of binding to recombinant human ERbeta by scintillation proximity ass... 16203138

Literature References

PubMed DOI Target Context # Activities
15582421 10.1016/j.bmcl.2004.10.036 Estrogen receptor 5
15225686 10.1016/j.bmcl.2004.05.073 Estrogen receptor 4
16203138 10.1016/j.bmcl.2005.08.084 Estrogen receptor 2
16203138 10.1016/j.bmcl.2005.08.084 Rattus norvegicus 2
15993065 10.1016/j.bmcl.2005.05.089 Estrogen receptor beta 1
15993065 10.1016/j.bmcl.2005.05.089 Estrogen receptor 1
15582421 10.1016/j.bmcl.2004.10.036 Estrogen receptor beta 1
15225686 10.1016/j.bmcl.2004.05.073 Estrogen receptor beta 1
15225686 10.1016/j.bmcl.2004.05.073 MCF7 1
16203138 10.1016/j.bmcl.2005.08.084 Estrogen receptor beta 1
16203138 10.1016/j.bmcl.2005.08.084 MCF7 1

Data from ChEMBL 36 via Core Engine