Compound Detail
CHEMBL429842
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Basic Information
| ChEMBL ID | CHEMBL429842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYHAWYQXRVXAHX-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
374.9
MW (Da)
6.77
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.74
EC50 1 meas. best 7.12
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.12 | 7.12 | 76.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.84 | 6.84 | 145.0 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 6.82 | 6.82 | 151.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.8 | nM | 8.74 | Displacement of radiolabeled Dexamethasone from glucocorticoid receptor | 18513967 |
| Glucocorticoid receptor | IC50 | = | 11.0 | nM | 7.96 | Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 b... | 18513967 |
| Androgen receptor | Ki | = | 50.0 | nM | 7.3 | Binding affinity at androgen receptor | 18513967 |
| Glucocorticoid receptor | EC50 | = | 76.0 | nM | 7.12 | Agonist activity at glucocorticoid receptor assessed as glucose response element... | 18513967 |
| Mineralocorticoid receptor | Ki | = | 145.0 | nM | 6.84 | Binding affinity at mineralocorticoid receptor | 18513967 |
| Progesterone receptor | Ki | = | 151.0 | nM | 6.82 | Binding affinity at progesterone receptor | 18513967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18513967 | 10.1016/j.bmcl.2008.05.029 | Glucocorticoid receptor | 7 |
| 18513967 | 10.1016/j.bmcl.2008.05.029 | Progesterone receptor | 1 |
| 18513967 | 10.1016/j.bmcl.2008.05.029 | Mineralocorticoid receptor | 1 |
| 18513967 | 10.1016/j.bmcl.2008.05.029 | Androgen receptor | 1 |
| 18513967 | 10.1016/j.bmcl.2008.05.029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine