Compound Detail
CHEMBL1917413
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Cc1nc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
Basic Information
| ChEMBL ID | CHEMBL1917413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRXLXWSIZBVXHV-GXZDQMACSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
583.8
MW (Da)
6.11
ALogP
9
HBA
1
HBD
106.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.65
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.65 | 7.65 | 22.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.9 | nM | 9.05 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 21944381 |
| Glucocorticoid receptor | EC50 | = | 22.4 | nM | 7.65 | Transactivation activity at glucocorticoid receptor in human HepG2 cells assesse... | 21944381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21944381 | 10.1016/j.bmcl.2011.08.108 | Glucocorticoid receptor | 5 |
Data from ChEMBL 36 via Core Engine