Compound Detail
CHEMBL384444
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CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4ccc(OCCO[C@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]56)cc4)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL384444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKNHZTQJOQQKDG-HOMQBUEISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
913.2
MW (Da)
10.87
ALogP
7
HBA
4
HBD
133.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.6 | 8.115 | 2.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 2.5 | nM | 8.6 | Binding affinity to human GR | 16987661 |
| Glucocorticoid receptor | IC50 | = | 23.5 | nM | 7.63 | Activity at GR expressed in CHO cells assessed as decrease in dexamethasone-stim... | 16987661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16987661 | 10.1016/j.bmcl.2006.08.133 | Rattus norvegicus | 5 |
| 16987661 | 10.1016/j.bmcl.2006.08.133 | Glucocorticoid receptor | 2 |
| 16987661 | 10.1016/j.bmcl.2006.08.133 | Liver microsomes | 1 |
| 16987661 | 10.1016/j.bmcl.2006.08.133 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine