Compound Detail
CHEMBL266656
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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)O[C@H]4C[C@H]5[C@@H]([C@H](O)C[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)O)[C@@]45C)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL266656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEFGUQGHFCZNSQ-IYJCKYRQSA-N |
1
Targets
3
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 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.19 | 7.1633 | 6.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 6.5 | nM | 8.19 | Inhibition of human glucocorticoid receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 100.0 | nM | 7.0 | Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity | 15293993 |
| Glucocorticoid receptor | Ki | = | 500.0 | nM | 6.3 | 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 | 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 |
| 15293993 | 10.1021/jm0400045 | Progesterone receptor | 1 |
| 15293993 | 10.1021/jm0400045 | Mineralocorticoid receptor | 1 |
| 15293993 | 10.1021/jm0400045 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine