Compound Detail
CHEMBL411457
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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL411457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOLXAYPVGNVIAI-HSZRJFAPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
5.07
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.47 | 7.79 | 3.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]dexamethasone from human recombinant GR | 18226897 |
| Glucocorticoid receptor | Ki | = | 78.0 | nM | 7.11 | Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexame... | 18226897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226897 | 10.1016/j.bmcl.2008.01.027 | Glucocorticoid receptor | 2 |
Data from ChEMBL 36 via Core Engine