Compound Detail
CHEMBL12987
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Basic Information
| ChEMBL ID | CHEMBL12987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDHIYKZHKBKYCY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
6.43
ALogP
5
HBA
2
HBD
56.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.55
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Estrogen receptor CHEMBL2093866 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 0.28 | nM | 9.55 | Binding affinity for Estrogen receptor alpha | 12646017 |
| Estrogen receptor | Ki | = | 0.28 | nM | 9.55 | Displacement of [3H]17-beta-estradiol from MCF-7 cell lysate | 11495597 |
| MCF7 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of 17-beta-estradiol induced MCF-7 cell proliferation | 11495597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495597 | 10.1021/jm0101601 | Estrogen receptor | 2 |
| 12646017 | 10.1021/jm020450x | Rattus norvegicus | 1 |
| 12646017 | 10.1021/jm020450x | Estrogen receptor | 1 |
| 11495597 | 10.1021/jm0101601 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine