Compound Detail
CHEMBL4452144
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CNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
Basic Information
| ChEMBL ID | CHEMBL4452144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJTJZAROTNIJSJ-ZDUSSCGKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
2.58
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.9
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 12.59 | nM | 7.9 | Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 79.43 | nM | 7.1 | Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... | 30596500 |
| Glucocorticoid receptor | Ki | = | 398.11 | nM | 6.4 | Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po... | 30596500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Mineralocorticoid receptor | 3 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | ADMET | 2 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | No relevant target | 1 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine