Compound Detail
CHEMBL436859
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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)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C)C(=O)O)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL436859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFZAHUIHPLZLLA-LXGVTRKRSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
921.2
MW (Da)
7.64
ALogP
8
HBA
6
HBD
184.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.52 | 7.1933 | 3.0 | 3 |
| Androgen receptor CHEMBL1871 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | Ki | = | 1.2 | nM | 8.92 | Inhibition of human progesterone receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 3.0 | nM | 8.52 | Inhibition of human glucocorticoid receptor | 15293993 |
| Androgen receptor | Ki | = | 34.0 | nM | 7.47 | Inhibition of human androgen receptor | 15293993 |
| Estrogen receptor | Ki | = | 72.0 | nM | 7.14 | Inhibition of human Estrogen receptor alpha | 15293993 |
| Estrogen receptor beta | Ki | = | 240.0 | nM | 6.62 | Inhibition of human Estrogen receptor beta | 15293993 |
| Glucocorticoid receptor | Ki | = | 250.0 | nM | 6.6 | Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity | 15293993 |
| Glucocorticoid receptor | Ki | = | 350.0 | nM | 6.46 | Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activi... | 15293993 |
| Mineralocorticoid receptor | Ki | = | 590.0 | nM | 6.23 | Inhibition of human Mineralocorticoid receptor | 15293993 |
| Thyroid hormone receptor alpha | Ki | = | 1200.0 | nM | 5.92 | 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