Compound Detail
CHEMBL407672
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C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[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)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL407672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSWOCFCYROEANS-UPGCFDGXSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
943.3
MW (Da)
7.79
ALogP
9
HBA
5
HBD
173.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.57 | 7.9333 | 0.3 | 3 |
| Progesterone receptor CHEMBL208 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.27 | nM | 9.57 | Inhibition of human glucocorticoid receptor | 15293993 |
| Progesterone receptor | Ki | = | 0.53 | nM | 9.28 | Inhibition of human progesterone receptor | 15293993 |
| Androgen receptor | Ki | = | 8.9 | nM | 8.05 | Inhibition of human androgen receptor | 15293993 |
| Estrogen receptor | Ki | = | 10.0 | nM | 8.0 | Inhibition of human Estrogen receptor alpha | 15293993 |
| Estrogen receptor beta | Ki | = | 30.0 | nM | 7.52 | Inhibition of human Estrogen receptor beta | 15293993 |
| Glucocorticoid receptor | Ki | = | 37.0 | nM | 7.43 | Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity | 15293993 |
| Mineralocorticoid receptor | Ki | = | 140.0 | nM | 6.85 | Inhibition of human Mineralocorticoid receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 160.0 | nM | 6.8 | Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activi... | 15293993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293993 | 10.1021/jm0400045 | Glucocorticoid receptor | 3 |
| 15293993 | 10.1021/jm0400045 | Thyroid hormone receptor beta | 1 |
| 15293993 | 10.1021/jm0400045 | Progesterone receptor | 1 |
| 15293993 | 10.1021/jm0400045 | Mineralocorticoid receptor | 1 |
| 15293993 | 10.1021/jm0400045 | Androgen receptor | 1 |
| 15293993 | 10.1021/jm0400045 | Estrogen receptor | 1 |
| 15293993 | 10.1021/jm0400045 | Estrogen receptor beta | 1 |
| 15293993 | 10.1021/jm0400045 | Thyroid hormone receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine