Compound Detail
CHEMBL216273
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COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL216273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNAPHRONLYQVOG-RAKKMVLPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.95
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
EC50 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HFF CHEMBL614071 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| HFF CHEMBL614071 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass... | 17181172 |
| HFF | IC50 | = | 75.0 | nM | 7.12 | Inhibition of IL1-stimulated IL6 production in HFF cells | 17181172 |
| HFF | EC50 | = | 240.0 | nM | 6.62 | Induction of aromatase activity in HFF cells assessed as production of beta estr... | 17181172 |
| Mineralocorticoid receptor | IC50 | = | 430.0 | nM | 6.37 | Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass... | 17181172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181172 | 10.1021/jm061273t | HFF | 4 |
| 17181172 | 10.1021/jm061273t | Unchecked | 1 |
| 17181172 | 10.1021/jm061273t | Glucocorticoid receptor | 1 |
| 17181172 | 10.1021/jm061273t | Progesterone receptor | 1 |
| 17181172 | 10.1021/jm061273t | Mineralocorticoid receptor | 1 |
| 17181172 | 10.1021/jm061273t | HeLa | 1 |
Data from ChEMBL 36 via Core Engine