Compound Detail
CHEMBL180300
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C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL180300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZOOIPXOYYJULJ-RHLLTPQKSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.93
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.89 | 8.89 | 1.3 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.35 | 7.35 | 45.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human breast cancer MCF7 cell line in presenc... | 16203138 |
| Estrogen receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of binding to recombinant human ERalpha by scintillation proximity as... | 16203138 |
| Estrogen receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of ERalpha | 22061644 |
| Estrogen receptor beta | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for ... | 15993065 |
| Estrogen receptor beta | IC50 | = | 45.0 | nM | 7.35 | Inhibition of binding to recombinant human ERbeta by scintillation proximity ass... | 16203138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22061644 | 10.1016/j.bmcl.2011.10.036 | Estrogen receptor | 3 |
| 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 |
| 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