Compound Detail
CHEMBL3901719
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COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL3901719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQGAHLUAFVPVLV-QYBDOPJKSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
5.84
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 130.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.08 | nM | 10.1 | Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... | 27810243 |
| NON-PROTEIN TARGET | IC50 | = | 0.43 | nM | 9.37 | Antiinflammatory activity in human primary PBMC assessed as inhibition of LPS-in... | 27810243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Glucocorticoid receptor | 2 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | NON-PROTEIN TARGET | 2 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine