Compound Detail
CHEMBL2021945
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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL2021945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHDHLKDTQMLQSR-YBWODQSBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
5.65
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.3 | 8.815 | 0.5 | 2 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.5 | nM | 9.3 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 4.5 | nM | 8.35 | Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 4.7 | nM | 8.33 | Transactivation activity at glucocorticoid receptor in human HepG2 cells assesse... | 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