Compound Detail
CHEMBL415621
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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)CCCOC4CC[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 | CHEMBL415621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOIBSIQVRJDUOX-RPBDTDFQSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
850.2
MW (Da)
9.26
ALogP
7
HBA
4
HBD
127.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.66 | 8.54 | 0.2 | 3 |
| Progesterone receptor CHEMBL208 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.22 | nM | 9.66 | Inhibition of human glucocorticoid receptor | 15293993 |
| Progesterone receptor | Ki | = | 1.1 | nM | 8.96 | Inhibition of human progesterone receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 1.1 | nM | 8.96 | Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity | 15293993 |
| Androgen receptor | Ki | = | 4.6 | nM | 8.34 | Inhibition of human androgen receptor | 15293993 |
| Estrogen receptor | Ki | = | 8.8 | nM | 8.06 | Inhibition of human Estrogen receptor alpha | 15293993 |
| Estrogen receptor beta | Ki | = | 13.0 | nM | 7.89 | Inhibition of human Estrogen receptor beta | 15293993 |
| Mineralocorticoid receptor | Ki | = | 80.0 | nM | 7.1 | Inhibition of human Mineralocorticoid receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 100.0 | nM | 7.0 | Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activi... | 15293993 |
| Thyroid hormone receptor beta | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human Thyroid hormone receptor beta | 15293993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293993 | 10.1021/jm0400045 | Glucocorticoid receptor | 4 |
| 15293993 | 10.1021/jm0400045 | ADMET | 1 |
| 15293993 | 10.1021/jm0400045 | Tyrosine aminotransferase | 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 |
| 15293993 | 10.1021/jm0400045 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine