Compound Detail
CHEMBL35525
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C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
Basic Information
| ChEMBL ID | CHEMBL35525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQYNXWLDJCLBQP-FATZIPQQSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
5.85
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.55
EC50 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | EC50 | 8.06 | 7.82 | 8.7 | 2 |
| Progesterone receptor CHEMBL208 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.3 | 6.3 | 504.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.06 | 6.06 | 864.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | EC50 | = | 8.7 | nM | 8.06 | Compound was tested for agonistic activity by cotransfection assay against human... | 10212133 |
| Progesterone receptor | EC50 | = | 26.0 | nM | 7.58 | Agonistic activity by cotransfection assay against human Progesterone receptor i... | 10212133 |
| Progesterone receptor | Ki | = | 28.0 | nM | 7.55 | Compound was evaluated for its binding affinity against baculovirus expressed Pr... | 10212133 |
| Androgen receptor | Ki | = | 504.0 | nM | 6.3 | Binding affinity against baculovirus expressed human androgen receptor (hAR) | 10212133 |
| Glucocorticoid receptor | Ki | = | 864.0 | nM | 6.06 | Binding affinity against baculovirus expressed human glucocorticoid receptor (hG... | 10212133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212133 | 10.1021/jm980723h | Progesterone receptor | 5 |
| 10212133 | 10.1021/jm980723h | Androgen receptor | 1 |
| 10212133 | 10.1021/jm980723h | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine