Compound Detail
CHEMBL3261418
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COc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
Basic Information
| ChEMBL ID | CHEMBL3261418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNGDORSEOUWVLI-FQEVSTJZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.74
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.16 | 7.775 | 6.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 6.9 | nM | 8.16 | Binding affinity to human glucocorticoid receptor by fluorescence polarization a... | 24755427 |
| Glucocorticoid receptor | IC50 | = | 41.0 | nM | 7.39 | Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as ... | 24755427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24755427 | 10.1016/j.bmcl.2014.03.070 | Glucocorticoid receptor | 4 |
Data from ChEMBL 36 via Core Engine