Compound Detail
CHEMBL4462110
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Basic Information
| ChEMBL ID | CHEMBL4462110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKLKXXWOFGFVKN-ZDUSSCGKSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.8
MW (Da)
2.21
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL3507 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.0 | 6.5 | 100.0 | 2 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.8 | 6.8 | 158.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| Fu | 0.34 | - | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 79.43 | nM | 7.1 | Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expresse... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 100.0 | nM | 7.0 | Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells ... | 30596500 |
| Mineralocorticoid receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... | 30596500 |
| Glucocorticoid receptor | Ki | = | 158.49 | nM | 6.8 | Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 1000.0 | nM | 6.0 | 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 | 9 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | ADMET | 7 |
| 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 |
Data from ChEMBL 36 via Core Engine