Compound Detail
CHEMBL411185
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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)C(=O)CNC(=O)OC4CC[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 | CHEMBL411185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLXBCJBMEVKPIX-DYIFYJHRSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
893.2
MW (Da)
8.11
ALogP
8
HBA
5
HBD
173.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.68 | 7.4833 | 2.1 | 3 |
| Progesterone receptor CHEMBL208 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 2.1 | nM | 8.68 | Inhibition of human glucocorticoid receptor | 15293993 |
| Progesterone receptor | Ki | = | 2.4 | nM | 8.62 | Inhibition of human progesterone receptor | 15293993 |
| Estrogen receptor | Ki | = | 11.0 | nM | 7.96 | Inhibition of human Estrogen receptor alpha | 15293993 |
| Androgen receptor | Ki | = | 21.0 | nM | 7.68 | Inhibition of human androgen receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 50.0 | nM | 7.3 | Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity | 15293993 |
| Estrogen receptor beta | Ki | = | 160.0 | nM | 6.8 | Inhibition of human Estrogen receptor beta | 15293993 |
| Mineralocorticoid receptor | Ki | = | 310.0 | nM | 6.51 | Inhibition of human Mineralocorticoid receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 340.0 | nM | 6.47 | Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activi... | 15293993 |
| Thyroid hormone receptor alpha | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human Thyroid hormone receptor alpha | 15293993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293993 | 10.1021/jm0400045 | Glucocorticoid receptor | 3 |
| 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 |
| 15293993 | 10.1021/jm0400045 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine