Compound Detail
CHEMBL4440231
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CNC(=O)C[C@H]1COc2cc(F)c(OC(C)C)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
Basic Information
| ChEMBL ID | CHEMBL4440231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFLYEUSUDVNPKL-AWEZNQCLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.49
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... | 30596500 |
| Glucocorticoid receptor | Ki | = | 79.43 | nM | 7.1 | Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 199.53 | nM | 6.7 | Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... | 30596500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Mineralocorticoid receptor | 3 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | No relevant target | 1 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Glucocorticoid receptor | 1 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine