Compound Detail
CHEMBL569100
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C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL569100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WURAKPAOMDMLLY-DOEKTCAHSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
6.03
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 6.92 | 6.56 | 121.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 121.0 | nM | 6.92 | Transrepression activity at glucocorticoid receptor expressed in human A549 cell... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 227.0 | nM | 6.64 | Transrepression activity at glucocorticoid receptor expressed in human A549 cell... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 760.0 | nM | 6.12 | Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain ex... | 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 |
Data from ChEMBL 36 via Core Engine