Compound Detail
CHEMBL4098197
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C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4098197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGKAPGNLHFHCIB-HCNQIRLPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
4.22
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.62 | 8.46 | 2.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 2.4 | nM | 8.62 | Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 5.0 | nM | 8.3 | Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition ... | 28937774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Glucocorticoid receptor | 4 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | No relevant target | 3 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine