Compound Detail
CHEMBL1917414
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C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL1917414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMDLAZKDTJFMNF-XRPUJFATSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
6.43
ALogP
9
HBA
1
HBD
106.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.85
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.85 | 7.57 | 14.1 | 2 |
| Glucocorticoid receptor CHEMBL3368 | EC50 | 7.73 | 7.73 | 18.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.75 | nM | 9.12 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 21944381 |
| Glucocorticoid receptor | EC50 | = | 14.1 | nM | 7.85 | Transactivation activity at glucocorticoid receptor in human HepG2 cells express... | 21944381 |
| Glucocorticoid receptor | EC50 | = | 18.7 | nM | 7.73 | Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed... | 21944381 |
| Glucocorticoid receptor | EC50 | = | 50.8 | nM | 7.29 | 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 | 8 |
Data from ChEMBL 36 via Core Engine