Compound Detail
CHEMBL2112397
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CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL2112397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYZYTRSYQSXYLC-OVLDUAHDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
3.57
ALogP
3
HBA
0
HBD
87.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Kd | = | 20.0 | nM | 7.7 | Affinity for recombinant Mineralocorticoid receptor | 8709117 |
| Mineralocorticoid receptor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of 10e-9 M aldosterone activity in CV-1 cells expressing mineralocort... | 8709117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709117 | 10.1021/jm9601359 | Mineralocorticoid receptor | 2 |
Data from ChEMBL 36 via Core Engine