Compound Detail
CHEMBL1644761
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Basic Information
| ChEMBL ID | CHEMBL1644761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWTXAIVZMCQYKU-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
368.9
MW (Da)
5.64
ALogP
2
HBA
3
HBD
48.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
IC50 2 meas. best 7.85
EC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.85 | 7.64 | 14.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 6.98 | 6.98 | 105.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.04 | 6.04 | 915.0 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 14.0 | nM | 7.85 | Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulat... | 21115247 |
| Glucocorticoid receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expresse... | 21115247 |
| Glucocorticoid receptor | IC50 | = | 37.0 | nM | 7.43 | Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human... | 21115247 |
| Glucocorticoid receptor | EC50 | = | 105.0 | nM | 6.98 | Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected ... | 21115247 |
| Mineralocorticoid receptor | Ki | = | 890.0 | nM | 6.05 | Binding affinity to mineralocorticoid receptor | 21115247 |
| Androgen receptor | Ki | = | 915.0 | nM | 6.04 | Binding affinity to androgen receptor | 21115247 |
| Progesterone receptor | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to progesterone receptor | 21115247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21115247 | 10.1016/j.bmcl.2010.11.047 | Glucocorticoid receptor | 7 |
| 21115247 | 10.1016/j.bmcl.2010.11.047 | Progesterone receptor | 1 |
| 21115247 | 10.1016/j.bmcl.2010.11.047 | Mineralocorticoid receptor | 1 |
| 21115247 | 10.1016/j.bmcl.2010.11.047 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine