Compound Detail
CHEMBL95644
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COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
Basic Information
| ChEMBL ID | CHEMBL95644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZKXBAPRQCXHRZ-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
7.47
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Ki 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.5 | 7.27 | 32.0 | 4 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.31 | 6.31 | 493.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 5.47 | 5.47 | 3360.0 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity for glucocorticoid receptor | 11520196 |
| Glucocorticoid receptor | IC50 | = | 32.0 | nM | 7.5 | Repression activity of GR ligand with interleukin-6 receptor in native cell assa... | 11520196 |
| Glucocorticoid receptor | IC50 | = | 44.0 | nM | 7.36 | Transcriptional activation in CV-1 cells expressing glucocorticoid receptor | 11520196 |
| Glucocorticoid receptor | IC50 | = | 57.0 | nM | 7.24 | Transcriptional repression activity in HEP G2 cells expressing glucocorticoid re... | 11520196 |
| Glucocorticoid receptor | IC50 | = | 105.0 | nM | 6.98 | Glucocorticoid-induced aromatase activity in human skin fibroblasts | 11520196 |
| Mineralocorticoid receptor | Ki | = | 493.0 | nM | 6.31 | Binding affinity for mineralocorticoid receptor | 11520196 |
| Androgen receptor | Ki | = | 3360.0 | nM | 5.47 | Binding affinity for androgen receptor | 11520196 |
| Progesterone receptor | Ki | = | 4000.0 | nM | 5.4 | Binding affinity for progesterone receptor | 11520196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11520196 | 10.1021/jm010228c | Glucocorticoid receptor | 9 |
| 11520196 | 10.1021/jm010228c | Progesterone receptor | 1 |
| 11520196 | 10.1021/jm010228c | Mineralocorticoid receptor | 1 |
| 11520196 | 10.1021/jm010228c | Androgen receptor | 1 |
| 11520196 | 10.1021/jm010228c | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine