Compound Detail
CHEMBL364368
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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(C)=O)cc3)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL364368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDCMJDVSSLHLLQ-GCNJZUOMSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
4.93
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.4 | 9.125 | 0.4 | 2 |
| Progesterone receptor CHEMBL208 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Thyroid hormone receptor alpha CHEMBL1860 | Ki | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.4 | nM | 9.4 | Inhibition of human glucocorticoid receptor | 15293993 |
| Glucocorticoid receptor | Ki | = | 1.4 | nM | 8.85 | Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity | 15293993 |
| Progesterone receptor | Ki | = | 6.4 | nM | 8.19 | Inhibition of human progesterone receptor | 15293993 |
| Androgen receptor | Ki | = | 8.9 | nM | 8.05 | Inhibition of human androgen receptor | 15293993 |
| Estrogen receptor | Ki | = | 34.0 | nM | 7.47 | Inhibition of human Estrogen receptor alpha | 15293993 |
| Estrogen receptor beta | Ki | = | 570.0 | nM | 6.24 | Inhibition of human Estrogen receptor beta | 15293993 |
| Thyroid hormone receptor alpha | Ki | = | 790.0 | nM | 6.1 | 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