Compound Detail
CHEMBL3902818
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C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL3902818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWKJVVLBXRWXFQ-QLXKLKPCSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
6.50
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 10.4 | 9.225 | 0.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | 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 | = | 0.04 | nM | 10.4 | Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... | 27810243 |
| NON-PROTEIN TARGET | IC50 | = | 0.29 | nM | 9.54 | Antiinflammatory activity in human primary PBMC assessed as inhibition of LPS-in... | 27810243 |
| Glucocorticoid receptor | IC50 | = | 9.0 | nM | 8.05 | Binding affinity to GR (unknown origin) by FP assay | 27810243 |
| Progesterone receptor | IC50 | = | 630.0 | nM | 6.2 | Binding affinity to PR (unknown origin) by FP assay | 27810243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Glucocorticoid receptor | 3 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | NON-PROTEIN TARGET | 2 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | ADMET | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Progesterone receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Androgen receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Mineralocorticoid receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Estrogen receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine