Compound Detail
CHEMBL4167905
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CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4(C)COC4)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4167905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQNUAPOSCOLKRZ-WMQBTLKUSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
6.65
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 123.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 118.31 | nM | Rattus norvegicus |
| F | 7.2 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 9.6 | nM | 8.02 | Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction ... | 30091920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30091920 | 10.1021/acs.jmedchem.8b00743 | Rattus norvegicus | 6 |
| 30091920 | 10.1021/acs.jmedchem.8b00743 | Glucocorticoid receptor | 3 |
| 30091920 | 10.1021/acs.jmedchem.8b00743 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine