Compound Detail
CHEMBL572330
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C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL572330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBHBBILQSLGKPC-IGKWTDBASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.0
MW (Da)
6.52
ALogP
4
HBA
1
HBD
38.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.96
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.96 | 7.5067 | 11.0 | 3 |
| Progesterone receptor CHEMBL208 | Ki | 6.39 | 6.39 | 409.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 4.0 | nM | 8.4 | Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 11.0 | nM | 7.96 | Transrepression activity at glucocorticoid receptor expressed in human A549 cell... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 11.0 | nM | 7.96 | Transrepression activity at glucocorticoid receptor expressed in human A549 cell... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 253.0 | nM | 6.6 | Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain ex... | 20047280 |
| Progesterone receptor | Ki | = | 409.0 | nM | 6.39 | Binding affinity to progesterone receptor | 20047280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20047280 | 10.1021/jm901551w | Glucocorticoid receptor | 7 |
| 20047280 | 10.1021/jm901551w | Mineralocorticoid receptor | 2 |
| 20047280 | 10.1021/jm901551w | Androgen receptor | 1 |
| 20047280 | 10.1021/jm901551w | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine