Compound Detail
CHEMBL4468672
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Basic Information
| ChEMBL ID | CHEMBL4468672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CERMKIOTMWNAGM-HNNXBMFYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.61
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
IC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... | 30596500 |
| Glucocorticoid receptor | Ki | = | 50.12 | nM | 7.3 | Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 63.1 | nM | 7.2 | Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... | 30596500 |
| Progesterone receptor | Ki | = | 2511.89 | nM | 5.6 | Binding affinity to recombinant human progesterone receptor LBD by fluormone PL ... | 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 | 2 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Glucocorticoid receptor | 1 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Progesterone receptor | 1 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine