Compound Detail
CHEMBL402893
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COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL402893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQLYVQIGSYLRLH-MUUNZHRXSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
4.98
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.1 | 8.605 | 0.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 430.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 184.44 | nM | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]dexamethasone from human recombinant GR | 18226897 |
| Glucocorticoid receptor | Ki | = | 7.7 | nM | 8.11 | 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 | Rattus norvegicus | 4 |
| 18226897 | 10.1016/j.bmcl.2008.01.027 | Glucocorticoid receptor | 2 |
| 18226897 | 10.1016/j.bmcl.2008.01.027 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine