Compound Detail
CHEMBL2022864
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C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL2022864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWEGMHMBDONGHD-ZSXXSPPVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
5.35
ALogP
8
HBA
2
HBD
110.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.43 | 7.97 | 3.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 3.7 | nM | 8.43 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 31.0 | nM | 7.51 | Transactivation activity at human glucocorticoid receptor in cells co-expressing... | 22465636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Glucocorticoid receptor | 6 |
Data from ChEMBL 36 via Core Engine