Compound Detail
CHEMBL363151
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CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL363151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSUUUQRFPXZFLI-ZPCMSWJYSA-N |
6
Targets
7
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
5.72
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.62
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.62 | 7.995 | 2.4 | 2 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Tegument protein VP16 CHEMBL4218 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.33 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | - | hr | Homo sapiens |
| T1/2 | - | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 2.4 | nM | 8.62 | Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor | 16078847 |
| Glucocorticoid receptor | IC50 | = | 2.4 | nM | 8.62 | Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor | 16078847 |
| Tegument protein VP16 | EC50 | = | 7.0 | nM | 8.15 | Antagonistic activity against VP-16 transcriptional activation domain protein | 16078847 |
| Glucocorticoid receptor | IC50 | = | 43.0 | nM | 7.37 | Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor... | 16078847 |
| Progesterone receptor | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human progesterone receptor | 16078847 |
| Mineralocorticoid receptor | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of human mineralocorticoid receptor | 16078847 |
| Androgen receptor | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of human androgen receptor | 16078847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078847 | 10.1021/jm050205o | Glucocorticoid receptor | 5 |
| 16078847 | 10.1021/jm050205o | ADMET | 4 |
| 16078847 | 10.1021/jm050205o | Tegument protein VP16 | 1 |
| 16078847 | 10.1021/jm050205o | Progesterone receptor | 1 |
| 16078847 | 10.1021/jm050205o | Androgen receptor | 1 |
| 16078847 | 10.1021/jm050205o | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine