Compound Detail
CHEMBL4780337
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Basic Information
| ChEMBL ID | CHEMBL4780337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCEHDVHLUQMMMG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
4.66
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.13
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 7.13 | 7.13 | 73.6 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 7.01 | 7.01 | 97.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant human aromatase incubated for 30 mins using fluorometr... | 26704594 |
| Estrogen receptor beta | EC50 | = | 73.6 | nM | 7.13 | Displacement of ES2 from recombinant human ER-beta incubated for 2 hrs by fluore... | 26704594 |
| Estrogen receptor | EC50 | = | 97.8 | nM | 7.01 | Displacement of ES2 from recombinant human ER-alpha incubated for 2 hrs by fluor... | 26704594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26704594 | 10.1021/acs.jmedchem.5b01677 | Estrogen receptor | 2 |
| 26704594 | 10.1021/acs.jmedchem.5b01677 | Estrogen receptor beta | 2 |
| 26704594 | 10.1021/acs.jmedchem.5b01677 | Aromatase | 1 |
| 26704594 | 10.1021/acs.jmedchem.5b01677 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine