Compound Detail
CHEMBL1911152
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CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1911152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVDUZNHKCJRYQY-HSZRJFAPSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
6.29
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.74
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.74 | 7.1725 | 18.1 | 4 |
| Progesterone receptor CHEMBL208 | Ki | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.6 | nM | 8.8 | Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 18.1 | nM | 7.74 | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 77.0 | nM | 7.11 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 107.0 | nM | 6.97 | Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 135.0 | nM | 6.87 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... | 21899328 |
| Progesterone receptor | Ki | = | 310.0 | nM | 6.51 | Displacement of fluorescently labeled ligand from progesterone receptor by fluor... | 21899328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21899328 | 10.1021/jm200879j | Glucocorticoid receptor | 9 |
| 21899328 | 10.1021/jm200879j | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine