Compound Detail
CHEMBL198914
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Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CC[C@@H](C)C3)cc2)c2ccc(O)cc12
Basic Information
| ChEMBL ID | CHEMBL198914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGIGPQNAVZRGNQ-HXUWFJFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.80
ALogP
5
HBA
2
HBD
57.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 9.3 | 9.3 | 0.5 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
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 | = | 0.5 | nM | 9.3 | Inhibition of binding to recombinant human ERalpha by scintillation proximity as... | 16203138 |
| Estrogen receptor beta | IC50 | = | 2.4 | nM | 8.62 | Inhibition of binding to recombinant human ERbeta by scintillation proximity ass... | 16203138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16203138 | 10.1016/j.bmcl.2005.08.084 | Estrogen receptor | 2 |
| 16203138 | 10.1016/j.bmcl.2005.08.084 | Rattus norvegicus | 2 |
| 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