Compound Detail
CHEMBL233588
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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1csc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL233588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJQOIKVDJJOXNL-RCXJIHSJSA-N |
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
6.32
ALogP
4
HBA
1
HBD
38.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.0
IC50 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.0 | 7.365 | 10.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.7 | uM.hr/mg.kg | Mus musculus |
| CL | 22.3 | mL.min-1.kg-1 | Mus musculus |
| F | 34.0 | % | Mus musculus |
| T1/2 | 7.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.1 | nM | 8.51 | Displacement of [3H]dexamethasone from human glucocorticoid receptor alpha | 17467988 |
| Glucocorticoid receptor | EC50 | = | 10.0 | nM | 8.0 | Activity at human glucocorticoid receptor in human A549 cells assessed as repres... | 17467988 |
| Glucocorticoid receptor | EC50 | = | 14.0 | nM | 7.85 | Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate ce... | 17467988 |
| Glucocorticoid receptor | EC50 | = | 36.0 | nM | 7.44 | Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse gluta... | 17467988 |
| Glucocorticoid receptor | EC50 | = | 675.0 | nM | 6.17 | Activity at human glucocorticoid receptor in human HepG2 cells assessed as tyros... | 17467988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17467988 | 10.1016/j.bmcl.2007.03.103 | Glucocorticoid receptor | 8 |
| 17467988 | 10.1016/j.bmcl.2007.03.103 | Mus musculus | 6 |
| 17467988 | 10.1016/j.bmcl.2007.03.103 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine