Compound Detail
CHEMBL4532472
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Basic Information
| ChEMBL ID | CHEMBL4532472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDWPXNLUFQNWMH-GFCCVEGCSA-N |
3
Targets
6
Activities
3
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
0.85
ALogP
6
HBA
2
HBD
128.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Ki 2 meas. best 9.1
EC50 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | EC50 | 10.3 | 10.3 | 0.1 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Mineralocorticoid receptor CHEMBL3507 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.6 | 7.55 | 25.1 | 2 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.6 | 6.6 | 251.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| Fu | 0.42 | - | Rattus norvegicus |
| T1/2 | 0.68 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | EC50 | = | 0.05012 | nM | 10.3 | Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells ... | 30596500 |
| Mineralocorticoid receptor | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 7.943 | nM | 8.1 | Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expresse... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 25.12 | nM | 7.6 | Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 31.62 | nM | 7.5 | Antagonist activity at full length human mineralocorticoid receptor expressed in... | 30596500 |
| Glucocorticoid receptor | Ki | = | 251.19 | nM | 6.6 | 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 | 10 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | ADMET | 8 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Rattus norvegicus | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine