Compound Detail
CHEMBL4099276
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C[C@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
Basic Information
| ChEMBL ID | CHEMBL4099276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGQWOKFBEZMDRZ-RAQUAXEKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
4.86
ALogP
6
HBA
1
HBD
78.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measur... | 28051871 |
| Mineralocorticoid receptor | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human MR overexpressed in HEK293 cells assessed as inhibi... | 28051871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28051871 | 10.1021/acs.jmedchem.6b01065 | Mineralocorticoid receptor | 2 |
Data from ChEMBL 36 via Core Engine