Compound Detail
CHEMBL219684
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CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL219684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEUWECPXLBIBOF-NZWIZOFBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
850.2
MW (Da)
9.26
ALogP
7
HBA
4
HBD
127.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.92 | 8.46 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 1.2 | nM | 8.92 | Binding affinity to human GR | 16987661 |
| Glucocorticoid receptor | IC50 | = | 10.0 | nM | 8.0 | 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