Compound Detail
CHEMBL3899942
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C[C@H](NC(=O)c1ccccc1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3899942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBVAUALHFQEWGB-MMTVBGGISA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
6.10
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | 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 | = | 1.41 | nM | 8.85 | Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... | 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 | ADMET | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine