Compound Detail
CHEMBL403179
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CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL403179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUHSVEXCUONJNQ-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.04
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.85 | 8.405 | 1.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]dexamethasone from human recombinant GR | 18226897 |
| Glucocorticoid receptor | Ki | = | 11.0 | nM | 7.96 | Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexame... | 18226897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226897 | 10.1016/j.bmcl.2008.01.027 | Glucocorticoid receptor | 2 |
| 18226897 | 10.1016/j.bmcl.2008.01.027 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine