Compound Detail
CHEMBL2024020
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Cn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2024020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEPZSVKZUQUWAH-GVRKOPHQSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
4.86
ALogP
7
HBA
2
HBD
92.4
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.05 | 7.65 | 8.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 150.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 220.01 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 8.9 | nM | 8.05 | Inhibition of human glucocorticoid receptor | 22465636 |
| Glucocorticoid receptor | IC50 | = | 56.1 | nM | 7.25 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 22465636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Glucocorticoid receptor | 4 |
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Rattus norvegicus | 4 |
Data from ChEMBL 36 via Core Engine