Compound Detail
CHEMBL198803
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C[C@@H](COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL198803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQRWUYACRDDBAE-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
6.07
ALogP
6
HBA
2
HBD
70.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.2 | nM | 9.7 | Inhibition of binding to recombinant human ERalpha by scintillation proximity as... | 16203138 |
| MCF7 | IC50 | = | 0.2 | nM | 9.7 | Antiproliferative activity against human breast cancer MCF7 cell line in presenc... | 16203138 |
| Estrogen receptor beta | IC50 | = | 2.6 | nM | 8.59 | 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